{1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 430378
• 分子式: C24H26F3N3O
• 平均质量: 429.4779496
• 单一同位素质量: 429.20279713
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN1CCC(Cc2c(C(F)(F)F)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1c[nH]nc1c1ccccc1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O/c25-24(26,27)21-9-5-4-8-19(21)14-23(17-31)10-12-30(13-11-23)16-20-15-28-29-22(20)18-6-2-1-3-7-18/h1-9,15,31H,10-14,16-17H2,(H,28,29)
• InChIKey: CNZCVQDFWKCETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[(3-phenyl-1H-pyrazol-4-yl)methyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 14.381977
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7356783
• LogD (pH = 7.4): 3.3857214
• Log P: 4.8647847
• 摩尔折射率: 116.6624 cm^3
• 极化性: 44.651073 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.05
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 6