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({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

ChemBase ID: 340090
Molecular Formular: C25H35N3O
Molecular Mass: 393.5649
Monoisotopic Mass: 393.27801276
SMILES and InChIs

SMILES:
N1(Cc2c(C)cccc2)CCC(CN(Cc2ccncc2)CC2OCCC2)CC1
Canonical SMILES:
Cc1ccccc1CN1CCC(CC1)CN(Cc1ccncc1)CC1CCCO1
InChI:
InChI=1S/C25H35N3O/c1-21-5-2-3-6-24(21)19-27-14-10-23(11-15-27)18-28(20-25-7-4-16-29-25)17-22-8-12-26-13-9-22/h2-3,5-6,8-9,12-13,23,25H,4,7,10-11,14-20H2,1H3
InChIKey:
QLMSLHMFEXHBQC-UHFFFAOYSA-N

Cite this record

CBID:340090 http://www.chembase.cn/molecule-340090.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
IUPAC Traditional name
({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
Synonyms
1-[1-(2-methylbenzyl)piperidin-4-yl]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13823425 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)
H Acceptors H Donor
LogD (pH = 5.5) -2.5384502  LogD (pH = 7.4) 0.4107233 
Log P 3.8408606  Molar Refractivity 120.6214 cm3
Polarizability 47.053555 Å3 Polar Surface Area 28.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.31  LOG S -2.59 
Polar Surface Area 28.6 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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