4-hydroxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 606261
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C17H18N2O4S/c1-11-18-13(12-5-3-2-4-6-12)14(24-11)15(20)19-9-7-17(23,8-10-19)16(21)22/h2-6,23H,7-10H2,1H3,(H,21,22)
• InChIKey: LCCDQQGRRORODC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[(2-methyl-4-phenyl-1,3-thiazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7290354
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.529738
• LogD (pH = 7.4): -2.0515013
• Log P: 1.242801
• 摩尔折射率: 88.9759 cm^3
• 极化性: 35.151722 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.44
• LOG S: -2.66
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 3