[(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 594108
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: O1c2c(C=C(C1)CN(Cc1cnccc1)CC1CCN(CC1)C1CCCC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN(Cc1cccnc1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C28H37N3O2/c1-32-27-10-4-7-25-16-24(21-33-28(25)27)20-30(19-23-6-5-13-29-17-23)18-22-11-14-31(15-12-22)26-8-2-3-9-26/h4-7,10,13,16-17,22,26H,2-3,8-9,11-12,14-15,18-21H2,1H3
• InChIKey: QCABZONRJQLWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclopentylpiperidin-4-yl)methyl][(8-methoxy-2H-chromen-3-yl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclopentyl-4-piperidinyl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.1659527
• LogD (pH = 7.4): 0.34330225
• Log P: 4.0392923
• Molar Refractivity: 134.7791 cm^3
• Polarizability: 52.40774 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.64
• LOG S: -3.44
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7