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

• ChemBase编号: 547413
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: c12c(OCO2)cc(cc1OC)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1cc(OC)c2c(c1)OCO2)CC1CCN(CC1)C
• InChI: InChI=1S/C25H34N2O4/c1-26-11-8-20(9-12-26)16-27(13-10-19-4-6-22(28-2)7-5-19)17-21-14-23(29-3)25-24(15-21)30-18-31-25/h4-7,14-15,20H,8-13,16-18H2,1-3H3
• InChIKey: OOVKTKDOBGZQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl][2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine
• 别名: N-[(7-methoxy-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0058017
• LogD (pH = 7.4): -0.47033155
• Log P: 3.7230747
• 摩尔折射率: 122.9307 cm^3
• 极化性: 48.082207 Å^3
• 极化表面积: 43.4 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: 4.06
• LOG S: -0.83
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 7