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3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide

ChemBase ID: 341395
Molecular Formular: C33H48N4O2
Molecular Mass: 532.75982
Monoisotopic Mass: 532.3777268
SMILES and InChIs

SMILES:
N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)N(CC2CC2)CCC)CCN(c2c(OC)cccc2)CC1
Canonical SMILES:
CCCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1OC)Cc1ccccc1)CC1CC1
InChI:
InChI=1S/C33H48N4O2/c1-3-18-37(25-28-13-14-28)33(38)16-15-29-26-34(24-27-9-5-4-6-10-27)19-17-30(29)35-20-22-36(23-21-35)31-11-7-8-12-32(31)39-2/h4-12,28-30H,3,13-26H2,1-2H3/t29-,30+/m0/s1
InChIKey:
LGMFPRLQZPBIAK-XZWHSSHBSA-N

Cite this record

CBID:341395 http://www.chembase.cn/molecule-341395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide
IUPAC Traditional name
3-[(3S,4R)-1-benzyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-3-yl]-N-(cyclopropylmethyl)-N-propylpropanamide
Synonyms
3-{(3S*,4R*)-1-benzyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]-3-piperidinyl}-N-(cyclopropylmethyl)-N-propylpropanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.38493058  LogD (pH = 7.4) 2.9561512 
Log P 4.8705535  Molar Refractivity 161.1776 cm3
Polarizability 62.513836 Å3 Polar Surface Area 39.26 Å2
Rotatable Bonds 12  Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.38  LOG S -5.03 
Polar Surface Area 39.26 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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