4-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 449203
• 分子式: C17H19N3O3S
• 平均质量: 345.41606
• 单一同位素质量: 345.11471248
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: CNc1scc(n1)C(=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H19N3O3S/c1-18-17-19-14(10-24-17)15(21)20-8-2-3-13(9-20)11-4-6-12(7-5-11)16(22)23/h4-7,10,13H,2-3,8-9H2,1H3,(H,18,19)(H,22,23)
• InChIKey: IHUIJHZBMCBTDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 4-(1-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0674753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0346059
• LogD (pH = 7.4): -0.63959414
• Log P: 2.4796352
• 摩尔折射率: 93.3981 cm^3
• 极化性: 34.38635 Å^3
• 极化表面积: 82.53 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: 1.03
• LOG S: -2.6
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4