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

• ChemBase编号: 786769
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)C2CN(C(=O)CC2)C)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)C1CCC(=O)N(C1)C
• InChI: InChI=1S/C24H28N2O2/c1-25-17-19(13-14-22(25)27)23(28)26-16-8-15-24(18-26,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,19H,8,13-18H2,1H3
• InChIKey: CBDMYPVGQIAFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9686441
• LogD (pH = 7.4): 2.9686446
• Log P: 2.9686446
• 摩尔折射率: 121.1532 cm^3
• 极化性: 42.984566 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.37
• LOG S: -4.63
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3