[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 687359
• 分子式: C24H31ClN2O3
• 平均质量: 430.96754
• 单一同位素质量: 430.20232054
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc2OCOc2cc1Cl)CC1CCN(CC1)C
• InChI: InChI=1S/C24H31ClN2O3/c1-26-10-7-19(8-11-26)15-27(12-9-18-3-5-21(28-2)6-4-18)16-20-13-23-24(14-22(20)25)30-17-29-23/h3-6,13-14,19H,7-12,15-17H2,1-2H3
• InChIKey: PYWSZPAJAXJLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-2-(4-methoxyphenyl)-N-[(1-methyl-4-piperidinyl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.635951
• LogD (pH = 7.4): 1.5191299
• Log P: 4.484791
• 摩尔折射率: 121.2723 cm^3
• 极化性: 47.426025 Å^3
• 极化表面积: 34.17 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: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -1.99
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 7