4,6-dimethyl-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 430763
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)N1CCCC1=O)C
• InChI: InChI=1S/C17H22N4O/c1-12-9-13(2)19-17(15(12)10-18)20-7-3-5-14(11-20)21-8-4-6-16(21)22/h9,14H,3-8,11H2,1-2H3
• InChIKey: QOGHYXROBJLQJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8524752
• LogD (pH = 7.4): 1.8964773
• Log P: 1.8970689
• 摩尔折射率: 86.3943 cm^3
• 极化性: 32.25995 Å^3
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.96
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 2