4-(2-methyl-1H-imidazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase编号: 857896
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: c1(C(=O)N2CCC(n3c(ncc3)C)(C(=O)O)CC2)c(nc[nH]1)C
• Canonical SMILES: Cc1nccn1C1(CCN(CC1)C(=O)c1[nH]cnc1C)C(=O)O
• InChI: InChI=1S/C15H19N5O3/c1-10-12(18-9-17-10)13(21)19-6-3-15(4-7-19,14(22)23)20-8-5-16-11(20)2/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: QQORFCYNZULMHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-1H-imidazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(5-methyl-3H-imidazole-4-carbonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 4-(2-methyl-1H-imidazol-1-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine-4-carboxylic acid

理论计算性质

JChem

• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 3.5339174
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4855366
• LogD (pH = 7.4): -2.6987798
• Log P: -2.4173508
• 摩尔折射率: 82.2912 cm^3
• 极化性: 30.861895 Å^3

Provided by Chembridge

• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.23