[2-(3-methoxyphenyl)-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 348324
• 分子式: C29H41N3O2
• 平均质量: 463.65474
• 单一同位素质量: 463.31987757
• SMILES: C(=O)(N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1)C1(C)CCCCC1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C29H41N3O2/c1-29(15-6-4-7-16-29)28(33)32-18-13-24(14-19-32)27(21-23-10-9-12-26(20-23)34-3)31(2)22-25-11-5-8-17-30-25/h5,8-12,17,20,24,27H,4,6-7,13-16,18-19,21-22H2,1-3H3
• InChIKey: BAFZRYQGPJZYNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3-methoxyphenyl)-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: [2-(3-methoxyphenyl)-1-[1-(1-methylcyclohexanecarbonyl)piperidin-4-yl]ethyl](methyl)(pyridin-2-ylmethyl)amine
• 别名: (2-(3-methoxyphenyl)-1-{1-[(1-methylcyclohexyl)carbonyl]-4-piperidinyl}ethyl)methyl(2-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1002948
• LogD (pH = 7.4): 3.8234642
• Log P: 5.07749
• 摩尔折射率: 137.6661 cm^3
• 极化性: 54.063877 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.1
• LOG S: -2.99
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7