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

• ChemBase编号: 404094
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(C(=O)N(C2CCN(CC2)C)Cc2cnccc2)c(=O)cc([nH]c1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1c[nH]c(cc1=O)C)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O2/c1-14-10-18(24)17(12-21-14)19(25)23(13-15-4-3-7-20-11-15)16-5-8-22(2)9-6-16/h3-4,7,10-12,16H,5-6,8-9,13H2,1-2H3,(H,21,24)
• InChIKey: RKSUYQVJVDTQJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.121538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0717385
• LogD (pH = 7.4): -0.28579685
• Log P: 0.23708378
• 摩尔折射率: 99.0322 cm^3
• 极化性: 37.211544 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: -0.56
• LOG S: -1.21
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4