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

• ChemBase编号: 320935
• 分子式: C15H22F2N4O2
• 平均质量: 328.3575864
• 单一同位素质量: 328.1710824
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C15H22F2N4O2/c16-15(17)21-9-5-13(18-21)14(23)19-7-3-11(4-8-19)20-6-1-2-12(22)10-20/h5,9,11-12,15,22H,1-4,6-8,10H2
• InChIKey: WUMMMWDTMQNGDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4229603
• LogD (pH = 7.4): -0.8662363
• Log P: 0.8139755
• 摩尔折射率: 92.4247 cm^3
• 极化性: 30.511322 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.91
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3