N-(1,5-dimethyl-1H-pyrazol-4-yl)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 438663
• 分子式: C18H21F3N4O2
• 平均质量: 382.3801496
• 单一同位素质量: 382.16166059
• SMILES: c1(c(n(nc1)C)C)NC(=O)N1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Nc1cnn(c1C)C
• InChI: InChI=1S/C18H21F3N4O2/c1-12-15(11-22-24(12)2)23-16(26)25-8-6-17(27,7-9-25)13-4-3-5-14(10-13)18(19,20)21/h3-5,10-11,27H,6-9H2,1-2H3,(H,23,26)
• InChIKey: HZIYMLNFILEOMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: N-(1,5-dimethylpyrazol-4-yl)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: N-(1,5-dimethyl-1H-pyrazol-4-yl)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.414634
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7962666
• LogD (pH = 7.4): 1.7962934
• Log P: 1.796334
• 摩尔折射率: 107.6444 cm^3
• 极化性: 34.693653 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.67
• LOG S: -3.41
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 3