1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 772987
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(C(=O)c2nc(sc2)C)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H18N4O3S/c1-10-7-16-19(8-10)15(14(21)22)3-5-18(6-4-15)13(20)12-9-23-11(2)17-12/h7-9H,3-6H2,1-2H3,(H,21,22)
• InChIKey: YLMYXHNPOMCAAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-(4-methyl-1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-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)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6825836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9299872
• LogD (pH = 7.4): -2.4203844
• Log P: 0.78105885
• 摩尔折射率: 95.7969 cm^3
• 极化性: 31.852833 Å^3
• 极化表面积: 88.32 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: 1
• Log P: -0.07
• LOG S: -2.89
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3