N-[1-(3-methylphenyl)piperidin-4-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

• ChemBase编号: 736035
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1([nH]c(=O)ccc1)C(=O)NC1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C18H21N3O2/c1-13-4-2-5-15(12-13)21-10-8-14(9-11-21)19-18(23)16-6-3-7-17(22)20-16/h2-7,12,14H,8-11H2,1H3,(H,19,23)(H,20,22)
• InChIKey: WBDCXTVHHITZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.575609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.206934
• LogD (pH = 7.4): 1.4849546
• Log P: 1.4925696
• 摩尔折射率: 93.0603 cm^3
• 极化性: 33.96672 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.09
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 3