1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(piperidin-1-ylmethyl)piperidine

• ChemBase编号: 451711
• 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)N1CC(CN2CCCCC2)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C16H24F2N4O/c17-16(18)22-10-6-14(19-22)15(23)21-9-4-5-13(12-21)11-20-7-2-1-3-8-20/h6,10,13,16H,1-5,7-9,11-12H2
• InChIKey: QJUBHEZDQZLLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.99717206
• LogD (pH = 7.4): 0.27839792
• Log P: 2.3910365
• 摩尔折射率: 95.7824 cm^3
• 极化性: 31.647306 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4