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

• ChemBase编号: 619436
• 分子式: C26H30FN3O3
• 平均质量: 451.5331032
• 单一同位素质量: 451.22712006
• SMILES: n1(ncc(c1)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)c1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cnn(c1)c1ccccc1F)Cc1cccc(c1)OC
• InChI: InChI=1S/C26H30FN3O3/c1-3-33-25(31)26(16-20-7-6-8-22(15-20)32-2)11-13-29(14-12-26)18-21-17-28-30(19-21)24-10-5-4-9-23(24)27/h4-10,15,17,19H,3,11-14,16,18H2,1-2H3
• InChIKey: AOCIUBSBZTWURG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5809891
• LogD (pH = 7.4): 4.265124
• Log P: 4.6956916
• 摩尔折射率: 126.7386 cm^3
• 极化性: 49.14748 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -4.51
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6