1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 718913
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: c1(c(n(nc1)C)C1CC1)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cn1ncc(c1C1CC1)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O/c1-25-18(14-5-6-14)15(12-24-25)13-26-9-7-19(27,8-10-26)16-3-2-4-17(11-16)20(21,22)23/h2-4,11-12,14,27H,5-10,13H2,1H3
• InChIKey: AUPQRDLUXZUAIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.931656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15994772
• LogD (pH = 7.4): 1.9340615
• Log P: 2.8099833
• 摩尔折射率: 110.0474 cm^3
• 极化性: 36.684208 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: 1.81
• LOG S: -2.5
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5