1-[2-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 469381
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC(C(N2CCCC2)C)CC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCC(CC1)C(N1CCCC1)C)F
• InChI: InChI=1S/C19H26F2N2O2/c1-14(22-10-4-5-11-22)15-8-12-23(13-9-15)18(24)16-6-2-3-7-17(16)25-19(20)21/h2-3,6-7,14-15,19H,4-5,8-13H2,1H3
• InChIKey: IAQBUTLSYRKQDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[2-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[2-(difluoromethoxy)benzoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.13759896
• LogD (pH = 7.4): 0.39793074
• Log P: 3.3501046
• 摩尔折射率: 93.6308 cm^3
• 极化性: 35.448788 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5