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

• ChemBase编号: 697395
• 分子式: C24H26FN3O2
• 平均质量: 407.4805432
• 单一同位素质量: 407.20090531
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H26FN3O2/c1-17-5-3-8-22(13-17)28-16-20(23(26-28)19-6-4-7-21(25)14-19)15-27-11-9-18(10-12-27)24(29)30-2/h3-8,13-14,16,18H,9-12,15H2,1-2H3
• InChIKey: PJXHFBPQFSOMKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3697534
• LogD (pH = 7.4): 4.1404867
• Log P: 4.9086647
• 摩尔折射率: 116.1352 cm^3
• 极化性: 46.06884 Å^3
• 极化表面积: 47.36 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -6.09
• 极化表面积: 47.36 Å^2