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

• ChemBase编号: 318897
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(C(=O)OC)CC1
• Canonical SMILES: COC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C24H26FN3O3/c1-30-20-8-9-21(22(25)14-20)23-18(16-28(26-23)19-6-4-3-5-7-19)15-27-12-10-17(11-13-27)24(29)31-2/h3-9,14,16-17H,10-13,15H2,1-2H3
• InChIKey: NYLYUIANOCORKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: methyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 2.0420043
• LogD (pH = 7.4): 3.7514973
• Log P: 4.237572
• 摩尔折射率: 117.5572 cm^3
• 极化性: 46.81614 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: 4.11
• LOG S: -5.16
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5