4-(2-methyl-1H-imidazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 684884
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)Cc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)Cc1cscc1
• InChI: InChI=1S/C16H19N3O3S/c1-12-17-5-8-19(12)16(15(21)22)3-6-18(7-4-16)14(20)10-13-2-9-23-11-13/h2,5,8-9,11H,3-4,6-7,10H2,1H3,(H,21,22)
• InChIKey: GWKSTJYOAIUSKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylimidazol-1-yl)-1-[2-(thiophen-3-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-(3-thienylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2047834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5121632
• LogD (pH = 7.4): -0.86514354
• Log P: -0.5353927
• 摩尔折射率: 86.0246 cm^3
• 极化性: 32.95152 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.97
• LOG S: -2.46
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4