N-(2-methoxyethyl)-5,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 570927
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(c1cc(c(nc1)C)C)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cnc(c(c1)C)C)C1CCN(CC1)C
• InChI: InChI=1S/C17H27N3O2/c1-13-11-15(12-18-14(13)2)17(21)20(9-10-22-4)16-5-7-19(3)8-6-16/h11-12,16H,5-10H2,1-4H3
• InChIKey: WXFFFISSDQPKCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-5,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-5,6-dimethyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• 别名: N-(2-methoxyethyl)-5,6-dimethyl-N-(1-methylpiperidin-4-yl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2045193
• LogD (pH = 7.4): -0.37586227
• Log P: 0.67818797
• 摩尔折射率: 88.9002 cm^3
• 极化性: 33.85687 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5