[(1-cyclohexylpiperidin-3-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine

• ChemBase ID: 623374
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N1(CC(CN(Cc2c(ccc(c2)OC)OC)Cc2cnccc2)CCC1)C1CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1)OC
• InChI: InChI=1S/C27H39N3O2/c1-31-26-12-13-27(32-2)24(16-26)21-29(18-22-8-6-14-28-17-22)19-23-9-7-15-30(20-23)25-10-4-3-5-11-25/h6,8,12-14,16-17,23,25H,3-5,7,9-11,15,18-21H2,1-2H3
• InChIKey: YUNZDJBUTVIQIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-cyclohexylpiperidin-3-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC Traditional name: [(1-cyclohexylpiperidin-3-yl)methyl][(2,5-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• Synonyms: 1-(1-cyclohexyl-3-piperidinyl)-N-(2,5-dimethoxybenzyl)-N-(3-pyridinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.017440185
• LogD (pH = 7.4): 1.360544
• Log P: 4.4343348
• Molar Refractivity: 131.1673 cm^3
• Polarizability: 51.454212 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: 4.7
• LOG S: -2.81
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 7