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

• ChemBase编号: 621081
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: c1(c(ccc(c1)CN1CCC(CN2CCCC2)(CC1)O)OC)COC
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C20H32N2O3/c1-24-15-18-13-17(5-6-19(18)25-2)14-21-11-7-20(23,8-12-21)16-22-9-3-4-10-22/h5-6,13,23H,3-4,7-12,14-16H2,1-2H3
• InChIKey: UOMDYBICWYIGQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3489685
• LogD (pH = 7.4): -1.7536813
• Log P: 1.2990184
• 摩尔折射率: 101.805 cm^3
• 极化性: 39.683887 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7