N-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 760999
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(C(=O)NC2CCN(CC2)CCN(C)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: CN(CCN1CCC(CC1)NC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C16H26N4O2/c1-12-10-13(11-15(21)17-12)16(22)18-14-4-6-20(7-5-14)9-8-19(2)3/h10-11,14H,4-9H2,1-3H3,(H,17,21)(H,18,22)
• InChIKey: SRSGELVNFUFEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-2-methyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-6-methyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.976503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.4571123
• LogD (pH = 7.4): -2.793104
• Log P: -1.0034586
• 摩尔折射率: 90.0527 cm^3
• 极化性: 33.730297 Å^3
• 极化表面积: 64.68 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: 2
• Log P: -0.42
• LOG S: -2.39
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5