4-(2-methoxyethoxy)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase编号: 667914
• 分子式: C26H33N3O2
• 平均质量: 419.55912
• 单一同位素质量: 419.25727731
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N3O2/c1-20-7-9-24(10-8-20)29-19-23(26(27-29)22-6-4-5-21(2)17-22)18-28-13-11-25(12-14-28)31-16-15-30-3/h4-10,17,19,25H,11-16,18H2,1-3H3
• InChIKey: LOXDWUPFJCPGOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethoxy)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine
• IUPAC传统名: 4-(2-methoxyethoxy)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine
• 别名: 4-(2-methoxyethoxy)-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8615758
• LogD (pH = 7.4): 3.521895
• Log P: 4.9745903
• 摩尔折射率: 127.328 cm^3
• 极化性: 50.712154 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.38
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7