2-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 488712
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCC(CC1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C18H22N6O/c1-12-9-13(2)22-18(15(12)10-19)23-6-3-14(4-7-23)17-21-5-8-24(17)11-16(20)25/h5,8-9,14H,3-4,6-7,11H2,1-2H3,(H2,20,25)
• InChIKey: OPPCYTFFOGKFII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(3-cyano-4,6-dimethylpyridin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(3-cyano-4,6-dimethyl-2-pyridinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.197091
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14357953
• LogD (pH = 7.4): 1.0068877
• Log P: 1.1279762
• 摩尔折射率: 95.9927 cm^3
• 极化性: 35.646675 Å^3
• 极化表面积: 100.83 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: 0.57
• LOG S: -2.42
• 极化表面积: 100.83 Å^2
• 可自由旋转的化学键: 4