4,6-dimethyl-N-(1-methylpiperidin-4-yl)-2-oxo-N-(pyridin-3-ylmethyl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 414411
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c(C)cc([nH]c1=O)C)Cc1cccnc1
• InChI: InChI=1S/C20H26N4O2/c1-14-11-15(2)22-19(25)18(14)20(26)24(13-16-5-4-8-21-12-16)17-6-9-23(3)10-7-17/h4-5,8,11-12,17H,6-7,9-10,13H2,1-3H3,(H,22,25)
• InChIKey: BQVAVGKQCVGSNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034969
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.696765
• LogD (pH = 7.4): -0.8785902
• Log P: 0.22355531
• 摩尔折射率: 103.7431 cm^3
• 极化性: 39.052437 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.83
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4