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

• ChemBase编号: 647535
• 分子式: C26H30F3N3O2
• 平均质量: 473.5305096
• 单一同位素质量: 473.22901188
• SMILES: C(c1cc(CC2(CCN(Cc3cc(Cn4nccc4)c(cc3)OC)CC2)CO)ccc1)(F)(F)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc(c(c1)Cn1cccn1)OC)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H30F3N3O2/c1-34-24-7-6-21(14-22(24)18-32-11-3-10-30-32)17-31-12-8-25(19-33,9-13-31)16-20-4-2-5-23(15-20)26(27,28)29/h2-7,10-11,14-15,33H,8-9,12-13,16-19H2,1H3
• InChIKey: DILDPTJMZQWOPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5818218
• LogD (pH = 7.4): 3.3171852
• Log P: 4.5221868
• 摩尔折射率: 138.19 cm^3
• 极化性: 47.63461 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -5.49
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7