1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(2-phenylethyl)piperidine

• ChemBase编号: 559478
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CCc2ccccc2)CCCC1
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1CCCCC1CCc1ccccc1)F
• InChI: InChI=1S/C18H21F2N3O/c19-18(20)23-13-11-16(21-23)17(24)22-12-5-4-8-15(22)10-9-14-6-2-1-3-7-14/h1-3,6-7,11,13,15,18H,4-5,8-10,12H2
• InChIKey: ZXPSFDDWEMXWBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-2-(2-phenylethyl)piperidine
• 别名: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.379543
• LogD (pH = 7.4): 4.379543
• Log P: 4.379543
• 摩尔折射率: 99.2509 cm^3
• 极化性: 33.02027 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.51
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5