N-[(1-methylpiperidin-3-yl)methyl]-6-oxo-N-(2-phenylethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 716769
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(CC2CN(CCC2)C)CCc2ccccc2)[nH]c(=O)ccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)c1cccc(=O)[nH]1)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-23-13-6-9-18(15-23)16-24(14-12-17-7-3-2-4-8-17)21(26)19-10-5-11-20(25)22-19/h2-5,7-8,10-11,18H,6,9,12-16H2,1H3,(H,22,25)
• InChIKey: XDZNQBJTKSMTTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.645988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2947356
• LogD (pH = 7.4): 0.3576456
• Log P: 1.5036294
• 摩尔折射率: 106.5041 cm^3
• 极化性: 39.956696 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: 1.35
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6