ethyl 4-[(4-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate

• ChemBase编号: 840876
• 分子式: C26H33ClFN3O5S
• 平均质量: 554.0737232
• 单一同位素质量: 553.18134807
• SMILES: S(=O)(=O)(N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)c1cc(c(cc1)F)Cl
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C26H33ClFN3O5S/c1-2-35-26(32)30-14-12-29(13-15-30)17-20-5-7-22(8-6-20)36-19-21-4-3-11-31(18-21)37(33,34)23-9-10-25(28)24(27)16-23/h5-10,16,21H,2-4,11-15,17-19H2,1H3
• InChIKey: KPDLXNYANZZNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[(4-{[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperazine-1-carboxylate
• 别名: ethyl 4-[4-({1-[(3-chloro-4-fluorophenyl)sulfonyl]-3-piperidinyl}methoxy)benzyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8486156
• LogD (pH = 7.4): 3.8638773
• Log P: 3.9192538
• 摩尔折射率: 140.9701 cm^3
• 极化性: 55.272255 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: 5.75
• LOG S: -5.75
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6