5-(3,3-diphenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 767879
• 分子式: C23H22N2O2
• 平均质量: 358.43298
• 单一同位素质量: 358.16812795
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H22N2O2/c26-21-13-12-18(16-24-21)22(27)25-15-7-14-23(17-25,19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-6,8-13,16H,7,14-15,17H2,(H,24,26)
• InChIKey: OYDGUOGGNCWVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,3-diphenylpiperidine-1-carbonyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-(3,3-diphenylpiperidine-1-carbonyl)-1H-pyridin-2-one
• 别名: 5-[(3,3-diphenylpiperidin-1-yl)carbonyl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.58715
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9532688
• LogD (pH = 7.4): 2.953023
• Log P: 2.953273
• 摩尔折射率: 117.3562 cm^3
• 极化性: 40.663452 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.56
• LOG S: -4.06
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 3