1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-2-[2-(pyrrolidin-1-yl)ethyl]piperidine

• ChemBase编号: 418876
• 分子式: C16H24F2N4O
• 平均质量: 326.3847664
• 单一同位素质量: 326.19181785
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1C(CCN2CCCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCN1CCCC1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C16H24F2N4O/c17-16(18)22-12-7-14(19-22)15(23)21-10-2-1-5-13(21)6-11-20-8-3-4-9-20/h7,12-13,16H,1-6,8-11H2
• InChIKey: OQIWPGSVXMLRHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.49978793
• Log P: 2.406242
• 摩尔折射率: 95.7078 cm^3
• 极化性: 31.647303 Å^3
• 极化表面积: 41.37 Å^2
• 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): -0.92236614

Provided by Chembridge

• Log P: 0.49
• LOG S: -2.0
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0