1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 844725
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)Cc2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)CC(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C16H20N4O3S/c1-11-8-17-20(9-11)16(15(22)23)3-5-19(6-4-16)14(21)7-13-10-24-12(2)18-13/h8-10H,3-7H2,1-2H3,(H,22,23)
• InChIKey: KZEKSICGJDXITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-4-(4-methylpyrazol-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(4-methyl-1H-pyrazol-1-yl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0579605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7200206
• LogD (pH = 7.4): -2.3299139
• Log P: 0.44261825
• 摩尔折射率: 99.8483 cm^3
• 极化性: 33.866226 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.54
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4