2-(2-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 363076
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O4/c22-18(23)13-25-17-7-2-1-6-16(17)12-21-11-5-8-19(24,15-21)14-20-9-3-4-10-20/h1-2,6-7,24H,3-5,8-15H2,(H,22,23)
• InChIKey: ADGRICXWQIQIJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.22983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7003908
• LogD (pH = 7.4): -1.4719439
• Log P: -1.4030262
• 摩尔折射率: 96.1017 cm^3
• 极化性: 37.674458 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.14
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7