1-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol

• ChemBase编号: 589497
• 分子式: C15H23F2N3O2
• 平均质量: 315.3588264
• 单一同位素质量: 315.17583343
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1CCC(C(CC(C)C)O)CC1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccnn1C(F)F)O)C
• InChI: InChI=1S/C15H23F2N3O2/c1-10(2)9-13(21)11-4-7-19(8-5-11)14(22)12-3-6-18-20(12)15(16)17/h3,6,10-11,13,15,21H,4-5,7-9H2,1-2H3
• InChIKey: SDFDIJNLCPGTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• IUPAC传统名: 1-{1-[2-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}-3-methylbutan-1-ol
• 别名: 1-(1-{[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)-3-methyl-1-butanol

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9951997
• LogD (pH = 7.4): 1.9952031
• Log P: 1.9952031
• 摩尔折射率: 90.3543 cm^3
• 极化性: 29.683926 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.04
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5