2-(2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 430696
• 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)CCC(CN2CCCC2)(CC1)O
• Canonical SMILES: OC(=O)COc1ccccc1CN1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O4/c22-18(23)14-25-17-6-2-1-5-16(17)13-20-11-7-19(24,8-12-20)15-21-9-3-4-10-21/h1-2,5-6,24H,3-4,7-15H2,(H,22,23)
• InChIKey: ZHEIULNAQTZGNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-hydroxy-4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5159626
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0253854
• LogD (pH = 7.4): -2.3134074
• Log P: -1.8819609
• 摩尔折射率: 96.3225 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: 1.15
• LOG S: -4.79
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 7