1-methyl-6-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 393508
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22-15-18(7-8-19(22)24)20(25)21-11-14-23-12-9-17(10-13-23)16-5-3-2-4-6-16/h2-8,15,17H,9-14H2,1H3,(H,21,25)
• InChIKey: PKSBGCNRRCKODR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[2-(4-phenylpiperidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.671957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3705121
• LogD (pH = 7.4): 0.3986351
• Log P: 1.382159
• 摩尔折射率: 100.4648 cm^3
• 极化性: 38.036514 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.61
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5