2,6-dimethyl-3-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase编号: 720699
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c([nH]c(cc1=O)C)C
• Canonical SMILES: Cc1[nH]c(C)c(c(=O)c1)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-15-14-19(24)20(16(2)22-15)21(25)23-13-7-6-10-18(23)12-11-17-8-4-3-5-9-17/h3-5,8-9,14,18H,6-7,10-13H2,1-2H3,(H,22,24)
• InChIKey: ZTMCOKOMPBTUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-3-[2-(2-phenylethyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC传统名: 2,6-dimethyl-3-[2-(2-phenylethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
• 别名: 2,6-dimethyl-3-{[2-(2-phenylethyl)-1-piperidinyl]carbonyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.782397
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2733843
• LogD (pH = 7.4): 3.2733686
• Log P: 3.2733858
• 摩尔折射率: 102.7253 cm^3
• 极化性: 38.431168 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: 2.8
• LOG S: -4.06
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 4