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

• ChemBase编号: 691398
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2c(c(ncc2)OC)C#N)CCC1
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H20N6O2/c1-25-17-13(9-18)14(4-5-21-17)22-7-2-3-12(10-22)16-20-6-8-23(16)11-15(19)24/h4-6,8,12H,2-3,7,10-11H2,1H3,(H2,19,24)
• InChIKey: SFFIDBNFXDALGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.492029
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.42935154
• LogD (pH = 7.4): 0.3836036
• Log P: 0.48142081
• 摩尔折射率: 92.6692 cm^3
• 极化性: 34.665527 Å^3
• 极化表面积: 110.06 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.37
• 极化表面积: 110.06 Å^2
• 可自由旋转的化学键: 5