2-(3,3-diphenylpiperidine-1-carbonyl)-6-methyl-4H-pyran-4-one

• ChemBase编号: 741598
• 分子式: C24H23NO3
• 平均质量: 373.44432
• 单一同位素质量: 373.1677936
• SMILES: c1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)cc(=O)cc(o1)C
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23NO3/c1-18-15-21(26)16-22(28-18)23(27)25-14-8-13-24(17-25,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,15-16H,8,13-14,17H2,1H3
• InChIKey: ZAIOBZSHDMCRLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidine-1-carbonyl)-6-methyl-4H-pyran-4-one
• IUPAC传统名: 2-(3,3-diphenylpiperidine-1-carbonyl)-6-methylpyran-4-one
• 别名: 2-[(3,3-diphenylpiperidin-1-yl)carbonyl]-6-methyl-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9222357
• LogD (pH = 7.4): 3.922236
• Log P: 3.922236
• 摩尔折射率: 122.3716 cm^3
• 极化性: 42.057022 Å^3
• 极化表面积: 46.61 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: 3
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.85
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3