1-[3-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 849156
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: C(=O)(N1CCC(C(N2CCCC2)C)CC1)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CCC(CC1)C(N1CCCC1)C)F
• InChI: InChI=1S/C19H26F2N2O2/c1-14(22-9-2-3-10-22)15-7-11-23(12-8-15)18(24)16-5-4-6-17(13-16)25-19(20)21/h4-6,13-15,19H,2-3,7-12H2,1H3
• InChIKey: HKZYMLTYJLXCAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[3-(difluoromethoxy)benzoyl]-4-[1-(pyrrolidin-1-yl)ethyl]piperidine
• 别名: 1-[3-(difluoromethoxy)benzoyl]-4-[1-(1-pyrrolidinyl)ethyl]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.19

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.137599
• LogD (pH = 7.4): 0.39793074
• Log P: 3.3501046
• 摩尔折射率: 93.6308 cm^3
• 极化性: 35.446632 Å^3
• 极化表面积: 32.78 Å^2