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

• ChemBase编号: 725505
• 分子式: C24H29N3O
• 平均质量: 375.50656
• 单一同位素质量: 375.23106256
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O/c1-18-7-9-22(10-8-18)27-17-21(16-26-13-11-23(28-3)12-14-26)24(25-27)20-6-4-5-19(2)15-20/h4-10,15,17,23H,11-14,16H2,1-3H3
• InChIKey: PVGLKSMOZUMSNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8776139
• LogD (pH = 7.4): 3.517405
• Log P: 5.0215654
• 摩尔折射率: 116.2845 cm^3
• 极化性: 46.37565 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.12
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4