N-[3-(dimethylamino)-1-phenylpropyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 856556
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)NC(CCN(C)C)c1ccccc1
• Canonical SMILES: CN(CCC(c1ccccc1)NC(=O)c1ccc(n(c1=O)C)C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-10-11-16(19(24)22(14)4)18(23)20-17(12-13-21(2)3)15-8-6-5-7-9-15/h5-11,17H,12-13H2,1-4H3,(H,20,23)
• InChIKey: RKSGMNRWFDGFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)-1-phenylpropyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)-1-phenylpropyl]-1,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[3-(dimethylamino)-1-phenylpropyl]-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.145692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9313136
• LogD (pH = 7.4): -0.37888244
• Log P: 1.3094317
• 摩尔折射率: 98.7216 cm^3
• 极化性: 36.999123 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6