3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-4-yl)-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 339998
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(C(=O)CCC2CCN(Cc3c(OC(F)F)cccc3)CC2)CCCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCC(CC1)CCC(=O)N1CCCC1)F
• InChI: InChI=1S/C20H28F2N2O2/c21-20(22)26-18-6-2-1-5-17(18)15-23-13-9-16(10-14-23)7-8-19(25)24-11-3-4-12-24/h1-2,5-6,16,20H,3-4,7-15H2
• InChIKey: VGXJBZPSOLZSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9095384
• LogD (pH = 7.4): 2.6793818
• Log P: 3.4362173
• 摩尔折射率: 97.7874 cm^3
• 极化性: 37.48433 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7