1-(3-cyanopyridin-2-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 559734
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: N1(c2c(C#N)cccn2)CC(C(=O)Nc2ccc(n3c(ncc3)C)cc2)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H22N6O/c1-16-24-11-13-28(16)20-8-6-19(7-9-20)26-22(29)18-5-3-12-27(15-18)21-17(14-23)4-2-10-25-21/h2,4,6-11,13,18H,3,5,12,15H2,1H3,(H,26,29)
• InChIKey: COOMSMIANWKRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyanopyridin-2-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(3-cyanopyridin-2-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-(3-cyanopyridin-2-yl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.354993
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9106208
• LogD (pH = 7.4): 2.7294936
• Log P: 2.8637202
• 摩尔折射率: 123.2591 cm^3
• 极化性: 42.361526 Å^3
• 极化表面积: 86.84 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: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -4.18
• 极化表面积: 86.84 Å^2
• 可自由旋转的化学键: 4