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

• ChemBase编号: 863810
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccccc2)cc(=O)[nH]c(c1)C
• Canonical SMILES: O=C(c1cc(C)[nH]c(=O)c1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H25N3O2/c1-15-12-17(13-19(24)22-15)20(25)21-14-18(16-8-4-2-5-9-16)23-10-6-3-7-11-23/h2,4-5,8-9,12-13,18H,3,6-7,10-11,14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: NOLOEYIOONASER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.968433
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1423106
• LogD (pH = 7.4): 0.6106806
• Log P: 1.7239728
• 摩尔折射率: 101.0264 cm^3
• 极化性: 38.11099 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.07
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5