1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 355949
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(cn(nc1)CC)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-2-24-13-14(11-22-24)12-23-8-6-17(25,7-9-23)15-4-3-5-16(10-15)18(19,20)21/h3-5,10-11,13,25H,2,6-9,12H2,1H3
• InChIKey: KOAWMIFDQSTYFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.21646522
• LogD (pH = 7.4): 1.9582636
• Log P: 2.5434606
• 摩尔折射率: 102.4529 cm^3
• 极化性: 33.818695 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.29
• LOG S: -1.87
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5