1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 588126
• 分子式: C18H20F3N3O2
• 平均质量: 367.3655096
• 单一同位素质量: 367.15076156
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N3O2/c1-12-10-15(23(2)22-12)16(25)24-8-6-17(26,7-9-24)13-4-3-5-14(11-13)18(19,20)21/h3-5,10-11,26H,6-9H2,1-2H3
• InChIKey: KYDSJVZQKJYVLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(2,5-dimethylpyrazole-3-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929953
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.594499
• LogD (pH = 7.4): 1.5946178
• Log P: 1.5946195
• 摩尔折射率: 102.5024 cm^3
• 极化性: 33.341766 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3