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

• ChemBase编号: 708733
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C25H29N3O2/c1-18-7-9-23(10-8-18)28-17-22(24(26-28)21-6-4-5-19(2)15-21)16-27-13-11-20(12-14-27)25(29)30-3/h4-10,15,17,20H,11-14,16H2,1-3H3
• InChIKey: BYLYMRHRIFHWNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.608683
• LogD (pH = 7.4): 4.382433
• Log P: 5.279384
• 摩尔折射率: 120.96 cm^3
• 极化性: 48.238297 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.88
• LOG S: -6.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5