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

• ChemBase编号: 460798
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(N2CCOCC2)CCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCC(C1)N1CCOCC1)C
• InChI: InChI=1S/C17H24N4O/c1-13-10-14(2)19-17(16(13)11-18)21-5-3-4-15(12-21)20-6-8-22-9-7-20/h10,15H,3-9,12H2,1-2H3
• InChIKey: BNORKNPFIYAOHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9296078
• LogD (pH = 7.4): 2.1336398
• Log P: 2.2246711
• 摩尔折射率: 88.3023 cm^3
• 极化性: 33.265804 Å^3
• 极化表面积: 52.39 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: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.13
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 2