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

• ChemBase编号: 452051
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c1-11-9-14(22-21-11)15(24)23-7-5-16(25,6-8-23)12-3-2-4-13(10-12)17(18,19)20/h2-4,9-10,25H,5-8H2,1H3,(H,21,22)
• InChIKey: JBWHTFVTDDPAOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.847554
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4707597
• LogD (pH = 7.4): 1.4694324
• Log P: 1.4709435
• 摩尔折射率: 87.2864 cm^3
• 极化性: 31.602322 Å^3
• 极化表面积: 69.22 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: 0.71
• LOG S: -2.38
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3