4-(2-methyl-1H-imidazol-1-yl)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]piperidine-4-carboxylic acid

• ChemBase编号: 656494
• 分子式: C14H19N5O4S
• 平均质量: 353.39676
• 单一同位素质量: 353.11577511
• SMILES: S(=O)(=O)(c1ncn(c1)C)N1CCC(n2c(ncc2)C)(C(=O)O)CC1
• Canonical SMILES: Cn1cnc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C14H19N5O4S/c1-11-15-5-8-19(11)14(13(20)21)3-6-18(7-4-14)24(22,23)12-9-17(2)10-16-12/h5,8-10H,3-4,6-7H2,1-2H3,(H,20,21)
• InChIKey: YSXQKQDSZUUAHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4655156
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8394818
• LogD (pH = 7.4): -2.178599
• Log P: -1.8356708
• 摩尔折射率: 86.1119 cm^3
• 极化性: 33.37014 Å^3
• 极化表面积: 110.32 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.92
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3