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

• ChemBase编号: 602628
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(c(n(nc1)C)C)CN1CCC(c2cc(C(F)(F)F)ccc2)(CC1)O
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-13-14(11-22-23(13)2)12-24-8-6-17(25,7-9-24)15-4-3-5-16(10-15)18(19,20)21/h3-5,10-11,25H,6-9,12H2,1-2H3
• InChIKey: BJEDVQCRIMGTMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• IUPAC传统名: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(1,5-dimethyl-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): -0.20296173
• LogD (pH = 7.4): 1.5703777
• Log P: 2.3862138
• 摩尔折射率: 102.854 cm^3
• 极化性: 33.744907 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.81
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4