(3R,4S)-1-[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 711615
• 分子式: C13H17ClF3N3O2
• 平均质量: 339.7411896
• 单一同位素质量: 339.09613914
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1n(C)nc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C13H17ClF3N3O2/c1-7-6-20(5-4-12(7,2)22)11(21)9-8(14)10(13(15,16)17)18-19(9)3/h7,22H,4-6H2,1-3H3/t7-,12+/m1/s1
• InChIKey: ZUXYYCCMZLKOCI-KRTXAFLBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7163515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5648026
• LogD (pH = 7.4): 1.5648026
• Log P: 1.5648028
• 摩尔折射率: 86.8961 cm^3
• 极化性: 27.892685 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.23
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2