4-{[(1-carbamoylpiperidin-3-yl)formamido]methyl}benzoic acid

• ChemBase编号: 438942
• 分子式: C15H19N3O4
• 平均质量: 305.32906
• 单一同位素质量: 305.1375561
• SMILES: N1(C(=O)N)CC(C(=O)NCc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H19N3O4/c16-15(22)18-7-1-2-12(9-18)13(19)17-8-10-3-5-11(6-4-10)14(20)21/h3-6,12H,1-2,7-9H2,(H2,16,22)(H,17,19)(H,20,21)
• InChIKey: MZNVAXZMTONMOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1-carbamoylpiperidin-3-yl)formamido]methyl}benzoic acid
• IUPAC传统名: 4-{[(1-carbamoylpiperidin-3-yl)formamido]methyl}benzoic acid
• 别名: 4-[({[1-(aminocarbonyl)-3-piperidinyl]carbonyl}amino)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0652313
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3356404
• LogD (pH = 7.4): -3.0091443
• Log P: 0.11132585
• 摩尔折射率: 79.7516 cm^3
• 极化性: 30.2824 Å^3
• 极化表面积: 112.73 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: 3
• Log P: -0.78
• LOG S: -2.07
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 4