2-{[2-(2-carboxyethyl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 358717
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1(Cc2c(C(=O)O)cccc2)C(CCC(=O)O)CCCC1
• Canonical SMILES: OC(=O)CCC1CCCCN1Cc1ccccc1C(=O)O
• InChI: InChI=1S/C16H21NO4/c18-15(19)9-8-13-6-3-4-10-17(13)11-12-5-1-2-7-14(12)16(20)21/h1-2,5,7,13H,3-4,6,8-11H2,(H,18,19)(H,20,21)
• InChIKey: KSYBTPNMLBPCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-carboxyethyl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[2-(2-carboxyethyl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-{[2-(2-carboxyethyl)piperidin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.057754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6056353
• LogD (pH = 7.4): -3.309078
• Log P: -0.4948035
• 摩尔折射率: 79.2081 cm^3
• 极化性: 30.550636 Å^3
• 极化表面积: 77.84 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: 2.18
• LOG S: -5.26
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6