1-cyclopropyl-4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 706507
• 分子式: C20H22F2N2O3
• 平均质量: 376.3970864
• 单一同位素质量: 376.15984901
• SMILES: N1(C(=O)CC(C(=O)N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)C1)C1CC1
• Canonical SMILES: O=C(C1CN(C(=O)C1)C1CC1)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C20H22F2N2O3/c21-16-4-1-13(9-17(16)22)19(26)12-5-7-23(8-6-12)20(27)14-10-18(25)24(11-14)15-2-3-15/h1,4,9,12,14-15H,2-3,5-8,10-11H2
• InChIKey: UVUSPVFUYVDIRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-cyclopropyl-4-{[4-(3,4-difluorobenzoyl)-1-piperidinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.156143
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.241446
• LogD (pH = 7.4): 1.2414464
• Log P: 1.2414464
• 摩尔折射率: 94.6991 cm^3
• 极化性: 35.854565 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.27
• LOG S: -3.03
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4