[(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine

• ChemBase编号: 713105
• 分子式: C32H32N2O4
• 平均质量: 508.60748
• 单一同位素质量: 508.23620751
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3c4c(ccc3)cccc4)C)ccc2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H32N2O4/c1-33(21-26-9-5-8-24-7-2-3-11-29(24)26)20-23-6-4-10-28(18-23)38-27-14-16-34(17-15-27)32(35)25-12-13-30-31(19-25)37-22-36-30/h2-13,18-19,27H,14-17,20-22H2,1H3
• InChIKey: HIXFVOYTFBQRBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• IUPAC传统名: [(3-{[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](methyl)(naphthalen-1-ylmethyl)amine
• 别名: (3-{[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]oxy}benzyl)methyl(1-naphthylmethyl)amine

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0249705
• LogD (pH = 7.4): 3.6393247
• Log P: 5.2020297
• 摩尔折射率: 148.2864 cm^3
• 极化性: 58.54345 Å^3
• 极化表面积: 51.24 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -5.16
• 极化表面积: 51.24 Å^2