1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-methylpropan-1-ol

• ChemBase编号: 768512
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(C(C(C)C)O)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(CC1)C(C(C)C)O)c1ccccc1
• InChI: InChI=1S/C26H33N3O2/c1-19(2)26(30)20-12-14-28(15-13-20)17-22-18-29(23-9-5-4-6-10-23)27-25(22)21-8-7-11-24(16-21)31-3/h4-11,16,18-20,26,30H,12-15,17H2,1-3H3
• InChIKey: IOOVFYXAWAXPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-2-methylpropan-1-ol
• IUPAC传统名: 1-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-4-yl)-2-methylpropan-1-ol
• 别名: 1-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.943523
• LogD (pH = 7.4): 3.6531234
• Log P: 4.958596
• 摩尔折射率: 126.1465 cm^3
• 极化性: 50.7837 Å^3
• 极化表面积: 50.52 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: 5
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.5
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5