2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid

• ChemBase编号: 653019
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: c1(C(=O)O)c(ccc(c1)CN1C(CCN2C(=O)CCC2)CCCC1)O
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C19H26N2O4/c22-17-7-6-14(12-16(17)19(24)25)13-21-9-2-1-4-15(21)8-11-20-10-3-5-18(20)23/h6-7,12,15,22H,1-5,8-11,13H2,(H,24,25)
• InChIKey: TXBBOXWPONSOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• IUPAC传统名: 2-hydroxy-5-({2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-yl}methyl)benzoic acid
• 别名: 2-hydroxy-5-({2-[2-(2-oxo-1-pyrrolidinyl)ethyl]-1-piperidinyl}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 2.2865279
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3697583
• LogD (pH = 7.4): -0.38858873
• Log P: -0.3700634
• 摩尔折射率: 95.701 cm^3
• 极化性: 36.649853 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.23
• LOG S: -3.05
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6