2-methyl-1-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propan-1-ol

• ChemBase编号: 458146
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)O)C
• InChI: InChI=1S/C26H33N3O2/c1-19(2)26(30)21-13-15-29(16-14-21)18-22-17-28(3)27-25(22)20-9-11-24(12-10-20)31-23-7-5-4-6-8-23/h4-12,17,19,21,26,30H,13-16,18H2,1-3H3
• InChIKey: PFYNJCQGDJMEFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9760255
• LogD (pH = 7.4): 3.6978672
• Log P: 4.958596
• 摩尔折射率: 136.4658 cm^3
• 极化性: 50.05501 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: 4.95
• LOG S: -5.38
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6