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

• ChemBase编号: 375019
• 分子式: C29H35N3O3
• 平均质量: 473.6065
• 单一同位素质量: 473.267842
• SMILES: N(C(Cc1cc(OC)ccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)(Cc1ccncc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(Cc1ccncc1)C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H35N3O3/c1-31(19-22-8-12-30-13-9-22)27(17-23-4-3-5-26(16-23)33-2)25-10-14-32(15-11-25)20-24-6-7-28-29(18-24)35-21-34-28/h3-9,12-13,16,18,25,27H,10-11,14-15,17,19-21H2,1-2H3
• InChIKey: OMAXTDUIRYVEJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8279992
• LogD (pH = 7.4): 0.9355696
• Log P: 4.447314
• 摩尔折射率: 138.5934 cm^3
• 极化性: 54.269188 Å^3
• 极化表面积: 47.06 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.34
• 极化表面积: 47.06 Å^2
• 可自由旋转的化学键: 8