{1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 417908
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: C(=O)(N1CCC(C(N(Cc2ncccc2)C)Cc2cc(OC)ccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccccn1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O4/c1-31(19-24-7-3-4-13-30-24)26(17-21-6-5-8-25(16-21)34-2)22-11-14-32(15-12-22)29(33)23-9-10-27-28(18-23)36-20-35-27/h3-10,13,16,18,22,26H,11-12,14-15,17,19-20H2,1-2H3
• InChIKey: GQARTBAGNUITFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-(3-methoxyphenyl)-N-methyl-N-(2-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9081913
• LogD (pH = 7.4): 2.6313555
• Log P: 3.8853812
• 摩尔折射率: 138.4003 cm^3
• 极化性: 53.721992 Å^3
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.95
• 极化表面积: 64.13 Å^2
• 可自由旋转的化学键: 7