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3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide

ChemBase ID: 340795
Molecular Formular: C24H37N3O2
Molecular Mass: 399.56948
Monoisotopic Mass: 399.28857744
SMILES and InChIs

SMILES:
N1(C(CNC(=O)CCC2CCN(Cc3cc(C(=O)C)ccc3)CC2)CCC1)CC
Canonical SMILES:
CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
InChI:
InChI=1S/C24H37N3O2/c1-3-27-13-5-8-23(27)17-25-24(29)10-9-20-11-14-26(15-12-20)18-21-6-4-7-22(16-21)19(2)28/h4,6-7,16,20,23H,3,5,8-15,17-18H2,1-2H3,(H,25,29)
InChIKey:
OCLNALATZDDVCF-UHFFFAOYSA-N

Cite this record

CBID:340795 http://www.chembase.cn/molecule-340795.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
IUPAC Traditional name
3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-[(1-ethylpyrrolidin-2-yl)methyl]propanamide
Synonyms
3-[1-(3-acetylbenzyl)-4-piperidinyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13929962 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.724222  H Acceptors
H Donor LogD (pH = 5.5) -3.225384 
LogD (pH = 7.4) 0.20586276  Log P 2.4363213 
Molar Refractivity 119.2593 cm3 Polarizability 46.33677 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.13  LOG S -2.83 
Polar Surface Area 52.65 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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