1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-methylazepan-4-ol

• ChemBase编号: 572115
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: c1(CN2CCCC2)c(ccc(c1)CN1CCC(O)(CCC1)C)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)CN1CCCC(CC1)(C)O
• InChI: InChI=1S/C20H32N2O2/c1-20(23)8-5-12-22(13-9-20)15-17-6-7-19(24-2)18(14-17)16-21-10-3-4-11-21/h6-7,14,23H,3-5,8-13,15-16H2,1-2H3
• InChIKey: WCSPUXRUIKCLGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-methylazepan-4-ol
• IUPAC传统名: 1-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-4-methylazepan-4-ol
• 别名: 1-[4-methoxy-3-(pyrrolidin-1-ylmethyl)benzyl]-4-methylazepan-4-ol

理论计算性质

JChem

• Acid pKa: 15.017536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.5739696
• LogD (pH = 7.4): -0.23104337
• Log P: 2.2201645
• 摩尔折射率: 100.1547 cm^3
• 极化性: 39.00468 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5