2-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 685288
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(c(=O)c1)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-15-13-19(23)18(14-21-15)20(24)22-12-6-5-9-17(22)11-10-16-7-3-2-4-8-16/h2-4,7-8,13-14,17H,5-6,9-12H2,1H3,(H,21,23)
• InChIKey: FWGVGOQUTJAVKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-[2-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 2-methyl-5-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.12277
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0713122
• LogD (pH = 7.4): 3.0713053
• Log P: 3.0713131
• 摩尔折射率: 96.9062 cm^3
• 极化性: 36.58781 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.45
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4