4-(3,3-diphenylpiperidine-1-carbonyl)-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 417876
• 分子式: C25H26N2O2
• 平均质量: 386.48614
• 单一同位素质量: 386.19942808
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N2O2/c1-2-26-17-14-20(18-23(26)28)24(29)27-16-9-15-25(19-27,21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-8,10-14,17-18H,2,9,15-16,19H2,1H3
• InChIKey: WGGTUAQFGYUUKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(3,3-diphenylpiperidine-1-carbonyl)-1-ethylpyridin-2-one
• 别名: 4-[(3,3-diphenylpiperidin-1-yl)carbonyl]-1-ethylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.533756
• LogD (pH = 7.4): 3.533757
• Log P: 3.533757
• 摩尔折射率: 127.0015 cm^3
• 极化性: 44.35282 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.44
• LOG S: -5.74
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 4