5-cyano-4-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 780142
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-16-19(14-23)21(27)24-15-20(16)22(28)26(18-9-11-25(2)12-10-18)13-8-17-6-4-3-5-7-17/h3-7,15,18H,8-13H2,1-2H3,(H,24,27)
• InChIKey: SFVAEGRWDLATRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-4-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-cyano-4-methyl-N-(1-methylpiperidin-4-yl)-6-oxo-N-(2-phenylethyl)-1H-pyridine-3-carboxamide
• 别名: 5-cyano-4-methyl-N-(1-methyl-4-piperidinyl)-6-oxo-N-(2-phenylethyl)-1,6-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 6.991128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3841064
• LogD (pH = 7.4): -0.04983289
• Log P: 0.086237036
• 摩尔折射率: 109.8144 cm^3
• 极化性: 41.637955 Å^3
• 极化表面积: 76.44 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: 1
• Log P: 1.39
• LOG S: -3.41
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5