1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase编号: 607837
• 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(c2c(c(cc(n2)C)C)C#N)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)(C(=O)O)n1ccnc1C)C
• InChI: InChI=1S/C18H21N5O2/c1-12-10-13(2)21-16(15(12)11-19)22-7-4-18(5-8-22,17(24)25)23-9-6-20-14(23)3/h6,9-10H,4-5,7-8H2,1-3H3,(H,24,25)
• InChIKey: NNZPXSYZYVZPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• 别名: 1-(3-cyano-4,6-dimethylpyridin-2-yl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0612488
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3487824
• LogD (pH = 7.4): 0.053627975
• Log P: 0.36487436
• 摩尔折射率: 93.9351 cm^3
• 极化性: 34.966984 Å^3
• 极化表面积: 95.04 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.72
• 极化表面积: 95.04 Å^2
• 可自由旋转的化学键: 3