1-cyclopropyl-4-(3,3-diphenylpiperidine-1-carbonyl)pyrrolidin-2-one

• ChemBase编号: 405638
• 分子式: C25H28N2O2
• 平均质量: 388.50202
• 单一同位素质量: 388.21507815
• SMILES: N1(C(=O)CC(C(=O)N2CC(c3ccccc3)(c3ccccc3)CCC2)C1)C1CC1
• Canonical SMILES: O=C(N1CCCC(C1)(c1ccccc1)c1ccccc1)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C25H28N2O2/c28-23-16-19(17-27(23)22-12-13-22)24(29)26-15-7-14-25(18-26,20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,19,22H,7,12-18H2
• InChIKey: IBGVROYZDCLRER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9896402
• LogD (pH = 7.4): 2.9896405
• Log P: 2.9896405
• 摩尔折射率: 123.7634 cm^3
• 极化性: 44.095627 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: 3.35
• LOG S: -4.98
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4