1-{1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 417754
• 分子式: C16H22ClF3N4O2
• 平均质量: 394.8196896
• 单一同位素质量: 394.1383383
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C16H22ClF3N4O2/c1-22-13(12(17)14(21-22)16(18,19)20)15(26)23-7-4-10(5-8-23)24-6-2-3-11(25)9-24/h10-11,25H,2-9H2,1H3
• InChIKey: GYKLUPZPHACLRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-{[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9734315
• LogD (pH = 7.4): -0.44733375
• Log P: 1.2891116
• 摩尔折射率: 103.0718 cm^3
• 极化性: 34.1213 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: 1.39
• LOG S: -3.27
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3