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

• ChemBase编号: 487084
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: C1(n2ncc(c2)C)(C(=O)O)CCN(Cc2nc(cs2)C)CC1
• Canonical SMILES: Cc1csc(n1)CN1CCC(CC1)(C(=O)O)n1ncc(c1)C
• InChI: InChI=1S/C15H20N4O2S/c1-11-7-16-19(8-11)15(14(20)21)3-5-18(6-4-15)9-13-17-12(2)10-22-13/h7-8,10H,3-6,9H2,1-2H3,(H,20,21)
• InChIKey: FDTXLKPANUIKFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4852726
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4804039
• LogD (pH = 7.4): -1.6175429
• Log P: -1.4828817
• 摩尔折射率: 95.3176 cm^3
• 极化性: 32.282215 Å^3
• 极化表面积: 71.25 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: 2.42
• LOG S: -5.67
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4