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

• ChemBase编号: 516561
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)O)n1ccnc1C)CCc1cscc1
• InChI: InChI=1S/C17H21N3O3S/c1-13-18-7-10-20(13)17(16(22)23)5-8-19(9-6-17)15(21)3-2-14-4-11-24-12-14/h4,7,10-12H,2-3,5-6,8-9H2,1H3,(H,22,23)
• InChIKey: ZSYRQMTUAJGZGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6032095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.08377968
• LogD (pH = 7.4): -0.42690882
• Log P: -0.071590416
• 摩尔折射率: 90.6256 cm^3
• 极化性: 34.78197 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.0
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5