3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 396354
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: C(=O)(N1CCCC1)CCN1CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H28F2N2O/c21-18-8-7-16(14-19(18)22)5-6-17-4-3-10-23(15-17)13-9-20(25)24-11-1-2-12-24/h7-8,14,17H,1-6,9-13,15H2
• InChIKey: DNQFUEYXGSOSGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[3-oxo-3-(1-pyrrolidinyl)propyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.05398192
• LogD (pH = 7.4): 1.2055373
• Log P: 3.4750566
• 摩尔折射率: 96.2721 cm^3
• 极化性: 36.63829 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.06
• LOG S: -5.22
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6