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

• ChemBase编号: 611783
• 分子式: C27H39N3O2
• 平均质量: 437.61746
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: [(1-cyclohexylpiperidin-3-yl)methyl][(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-cyclohexylpiperidin-3-yl)methyl][(3,4-dimethoxyphenyl)methyl](pyridin-3-ylmethyl)amine
• 别名: 1-(1-cyclohexyl-3-piperidinyl)-N-(3,4-dimethoxybenzyl)-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.54466456
• LogD (pH = 7.4): 1.2328027
• Log P: 4.4343348
• 摩尔折射率: 131.1673 cm^3
• 极化性: 51.456482 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.35
• LOG S: -2.92
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 7