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

• ChemBase编号: 422135
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)C(CCn2nccc2)CCCC1
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1CCCCC1CCn1cccn1)F
• InChI: InChI=1S/C18H21F2N3O2/c19-18(20)25-16-7-5-14(6-8-16)17(24)23-12-2-1-4-15(23)9-13-22-11-3-10-21-22/h3,5-8,10-11,15,18H,1-2,4,9,12-13H2
• InChIKey: CNTHONVKUVCMID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2398627
• LogD (pH = 7.4): 3.2399974
• Log P: 3.239999
• 摩尔折射率: 101.0719 cm^3
• 极化性: 33.7345 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.75
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6