1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 639693
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: Cc1nccn1C1(CCN(CC1)Cc1nc2c([nH]1)cccc2)C(=O)O
• InChI: InChI=1S/C18H21N5O2/c1-13-19-8-11-23(13)18(17(24)25)6-9-22(10-7-18)12-16-20-14-4-2-3-5-15(14)21-16/h2-5,8,11H,6-7,9-10,12H2,1H3,(H,20,21)(H,24,25)
• InChIKey: IEQGEVGENYEHOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(1H-1,3-benzodiazol-2-ylmethyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(1H-benzimidazol-2-ylmethyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5167975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8745371
• LogD (pH = 7.4): -0.8985245
• Log P: -0.9098699
• 摩尔折射率: 92.7758 cm^3
• 极化性: 37.010437 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 1.56
• LOG S: -5.08
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4