4-(3,3-diphenylpiperidine-1-carbonyl)-1-methylpyrrolidin-2-one

• ChemBase编号: 328570
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C1(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)CN(C(=O)C1)C
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)C1CC(=O)N(C1)C
• InChI: InChI=1S/C23H26N2O2/c1-24-16-18(15-21(24)26)22(27)25-14-8-13-23(17-25,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-7,9-12,18H,8,13-17H2,1H3
• InChIKey: NJNANKRMQNTSDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5240757
• LogD (pH = 7.4): 2.524076
• Log P: 2.524076
• 摩尔折射率: 116.5522 cm^3
• 极化性: 41.1406 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: 2.99
• LOG S: -4.11
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3