3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 782503
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: C(=O)(N1CCCC1)CCN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC1)CCN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H28F2N2O/c21-18-6-3-7-19(22)17(18)9-8-16-5-4-11-23(15-16)14-10-20(25)24-12-1-2-13-24/h3,6-7,16H,1-2,4-5,8-15H2
• InChIKey: TWAYFPXHDFPMLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 3-[2-(2,6-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): 0.09669739
• LogD (pH = 7.4): 1.4018817
• Log P: 3.4750566
• 摩尔折射率: 96.2721 cm^3
• 极化性: 36.64354 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: 4.19
• LOG S: -5.33
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6