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

• ChemBase编号: 731665
• 分子式: C19H22F2N2O3
• 平均质量: 364.3863864
• 单一同位素质量: 364.15984901
• SMILES: C1(C(=O)N2CCC(C(=O)c3cc(c(cc3)F)F)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCC(CC1)C(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H22F2N2O3/c1-2-22-11-14(10-17(22)24)19(26)23-7-5-12(6-8-23)18(25)13-3-4-15(20)16(21)9-13/h3-4,9,12,14H,2,5-8,10-11H2,1H3
• InChIKey: SVXDCVCPWOCBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(3,4-difluorobenzoyl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[4-(3,4-difluorobenzoyl)-1-piperidinyl]carbonyl}-1-ethyl-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): 1.1326895
• LogD (pH = 7.4): 1.1326898
• Log P: 1.1326898
• 摩尔折射率: 92.2365 cm^3
• 极化性: 34.738483 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: 1.43
• LOG S: -3.08
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 4