[(1-cyclohexylpiperidin-3-yl)methyl][(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 611783
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N1(CC(CN(Cc2cnccc2)Cc2cc(c(cc2)OC)OC)CCC1)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C27H39N3O2/c1-31-26-13-12-22(16-27(26)32-2)18-29(19-23-8-6-14-28-17-23)20-24-9-7-15-30(21-24)25-10-4-3-5-11-25/h6,8,12-14,16-17,24-25H,3-5,7,9-11,15,18-21H2,1-2H3
• InChIKey: XWQOTDKUAALVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl][(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-(3,4-dimethoxybenzyl)-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.54466456
• LogD (pH = 7.4): 1.2328027
• Log P: 4.4343348
• Molar Refractivity: 131.1673 cm^3
• Polarizability: 51.456482 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.35
• LOG S: -2.92
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7