1-methyl-6-oxo-N-{[1-(2-phenylethyl)piperidin-4-yl]methyl}-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 519445
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCC1CCN(CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-16-19(7-8-20(23)25)21(26)22-15-18-10-13-24(14-11-18)12-9-17-5-3-2-4-6-17/h2-8,16,18H,9-15H2,1H3,(H,22,26)
• InChIKey: FFESEUSYLHOIGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.674779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7372719
• LogD (pH = 7.4): -0.3180909
• Log P: 1.5928665
• 摩尔折射率: 105.2968 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: 1.41
• LOG S: -2.98
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6