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

• ChemBase编号: 759021
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C25H29N3O3/c1-3-30-25(29)20-13-15-28(16-14-20)18-21-17-27(2)26-24(21)19-9-11-23(12-10-19)31-22-7-5-4-6-8-22/h4-12,17,20H,3,13-16,18H2,1-2H3
• InChIKey: VTYATQIUMDLRJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperidine-4-carboxylate
• 别名: ethyl 1-{[1-methyl-3-(4-phenoxyphenyl)-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): 1.9056544
• LogD (pH = 7.4): 3.676875
• Log P: 4.4516783
• 摩尔折射率: 132.4087 cm^3
• 极化性: 48.32279 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -5.27
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6