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

• ChemBase编号: 687583
• 分子式: C25H28FN3O3
• 平均质量: 437.5065232
• 单一同位素质量: 437.21146999
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)OC)CC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C25H28FN3O3/c1-17-6-4-5-7-22(17)29-16-20(15-28-12-10-18(11-13-28)25(30)32-3)24(27-29)19-8-9-23(31-2)21(26)14-19/h4-9,14,16,18H,10-13,15H2,1-3H3
• InChIKey: PGJOMDZHKQOVSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2841904
• LogD (pH = 7.4): 4.048311
• Log P: 4.7509937
• 摩尔折射率: 122.5984 cm^3
• 极化性: 48.575043 Å^3
• 极化表面积: 56.59 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: 6
• 质子供体: 0
• Log P: 4.41
• LOG S: -5.4
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5