1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 792238
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(=O)cc(C(=O)NCC2CN(CCc3ccccc3)CCC2)ccn1C
• Canonical SMILES: O=C(c1ccn(c(=O)c1)C)NCC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-12-10-19(14-20(23)25)21(26)22-15-18-8-5-11-24(16-18)13-9-17-6-3-2-4-7-17/h2-4,6-7,10,12,14,18H,5,8-9,11,13,15-16H2,1H3,(H,22,26)
• InChIKey: HFLJXJASEBLHFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: 1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}pyridine-4-carboxamide
• 别名: 1-methyl-2-oxo-N-{[1-(2-phenylethyl)piperidin-3-yl]methyl}-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.761518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6842453
• LogD (pH = 7.4): -0.24351552
• Log P: 1.6344233
• 摩尔折射率: 105.198 cm^3
• 极化性: 39.879707 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.95
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6