1-{2-[(2-methylphenyl)carbamoyl]acetyl}piperidine-4-carboxylic acid

• ChemBase编号: 579037
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)CC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-11-4-2-3-5-13(11)17-14(19)10-15(20)18-8-6-12(7-9-18)16(21)22/h2-5,12H,6-10H2,1H3,(H,17,19)(H,21,22)
• InChIKey: QPVPZHZXRYWKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylphenyl)carbamoyl]acetyl}piperidine-4-carboxylic acid
• IUPAC传统名: 1-{2-[(2-methylphenyl)carbamoyl]acetyl}piperidine-4-carboxylic acid
• 别名: 1-{3-[(2-methylphenyl)amino]-3-oxopropanoyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.070746
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.11156346
• LogD (pH = 7.4): -1.7869722
• Log P: 1.3301262
• 摩尔折射率: 82.3038 cm^3
• 极化性: 30.904154 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.63
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4