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N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide

ChemBase ID: 863215
Molecular Formular: C28H37N3O2
Molecular Mass: 447.61228
Monoisotopic Mass: 447.28857744
SMILES and InChIs

SMILES:
N1(C2Cc3c(C2)cccc3)CCC(CN(C(=O)CCc2cnccc2)CC2OCCC2)CC1
Canonical SMILES:
O=C(N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2)CCc1cccnc1
InChI:
InChI=1S/C28H37N3O2/c32-28(10-9-22-5-3-13-29-19-22)31(21-27-8-4-16-33-27)20-23-11-14-30(15-12-23)26-17-24-6-1-2-7-25(24)18-26/h1-3,5-7,13,19,23,26-27H,4,8-12,14-18,20-21H2
InChIKey:
CCHGTDPAUBIOMX-UHFFFAOYSA-N

Cite this record

CBID:863215 http://www.chembase.cn/molecule-863215.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
IUPAC Traditional name
N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyridin-3-yl)propanamide
Synonyms
N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-3-(3-pyridinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

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) 0.013998054  LogD (pH = 7.4) 1.3706732 
Log P 3.4970856  Molar Refractivity 132.2965 cm3
Polarizability 51.42331 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.15  LOG S -4.51 
Polar Surface Area 45.67 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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