methyl 3-{[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate

• ChemBase编号: 362795
• 分子式: C28H32FN3O5S2
• 平均质量: 573.6991832
• 单一同位素质量: 573.17674136
• SMILES: S(=O)(=O)(c1c(C(=O)OC)scc1)N1CCC(CC1)Oc1ccc(CN2CCN(c3c(F)cccc3)CC2)cc1
• Canonical SMILES: COC(=O)c1sccc1S(=O)(=O)N1CCC(CC1)Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C28H32FN3O5S2/c1-36-28(33)27-26(12-19-38-27)39(34,35)32-13-10-23(11-14-32)37-22-8-6-21(7-9-22)20-30-15-17-31(18-16-30)25-5-3-2-4-24(25)29/h2-9,12,19,23H,10-11,13-18,20H2,1H3
• InChIKey: WWPNQLWAVCABCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-yl]sulfonyl}thiophene-2-carboxylate
• IUPAC传统名: methyl 3-[4-(4-{[4-(2-fluorophenyl)piperazin-1-yl]methyl}phenoxy)piperidin-1-ylsulfonyl]thiophene-2-carboxylate
• 别名: methyl 3-{[4-(4-{[4-(2-fluorophenyl)-1-piperazinyl]methyl}phenoxy)-1-piperidinyl]sulfonyl}-2-thiophenecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7247229
• LogD (pH = 7.4): 4.2087474
• Log P: 4.4175367
• 摩尔折射率: 150.2164 cm^3
• 极化性: 57.936855 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.01
• LOG S: -5.87
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7