4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

• ChemBase编号: 837357
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C1(CN(Cc2ccc(C(=O)O)cc2)CC1)(CN1CCCCC1)O
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C18H26N2O3/c21-17(22)16-6-4-15(5-7-16)12-20-11-8-18(23,14-20)13-19-9-2-1-3-10-19/h4-7,23H,1-3,8-14H2,(H,21,22)
• InChIKey: RGZHJXJFAJFIQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid
• 别名: 4-{[3-hydroxy-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6398773
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8363395
• LogD (pH = 7.4): -1.3300164
• Log P: -1.157205
• 摩尔折射率: 90.7665 cm^3
• 极化性: 35.119576 Å^3
• 极化表面积: 64.01 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: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.33
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5