N,1-dimethyl-6-oxo-N-[1-(pyridin-3-yl)propyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 461178
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(C(=O)N(C(c2cnccc2)CC)C)cn(c(=O)cc1)C
• Canonical SMILES: CCC(N(C(=O)c1ccc(=O)n(c1)C)C)c1cccnc1
• InChI: InChI=1S/C16H19N3O2/c1-4-14(12-6-5-9-17-10-12)19(3)16(21)13-7-8-15(20)18(2)11-13/h5-11,14H,4H2,1-3H3
• InChIKey: IXZGNOBTLBCONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-6-oxo-N-[1-(pyridin-3-yl)propyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N,1-dimethyl-6-oxo-N-[1-(pyridin-3-yl)propyl]pyridine-3-carboxamide
• 别名: N,1-dimethyl-6-oxo-N-(1-pyridin-3-ylpropyl)-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69329244
• LogD (pH = 7.4): 0.7609462
• Log P: 0.7618995
• 摩尔折射率: 81.9553 cm^3
• 极化性: 30.888748 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: -0.15
• LOG S: -1.16
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4