4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 551191
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(C2CN(c3c(c(ncc3)OC)C#N)CCC2)n(ccn1)CC
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C17H21N5O/c1-3-21-10-8-19-16(21)13-5-4-9-22(12-13)15-6-7-20-17(23-2)14(15)11-18/h6-8,10,13H,3-5,9,12H2,1-2H3
• InChIKey: KHQOBWRBDKOTLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2361237
• LogD (pH = 7.4): 2.0546422
• Log P: 2.1671882
• 摩尔折射率: 89.511 cm^3
• 极化性: 33.339336 Å^3
• 极化表面积: 66.97 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: 0
• Log P: 2.33
• LOG S: -3.73
• 极化表面积: 66.97 Å^2
• 可自由旋转的化学键: 4