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

• ChemBase编号: 738386
• 分子式: C27H34F3N3O5S
• 平均质量: 569.6361696
• 单一同位素质量: 569.21712686
• SMILES: S(=O)(=O)(N1CC(COc2ccc(CN3CCN(C(=O)OCC)CC3)cc2)CCC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)Cc1ccc(cc1)OCC1CCCN(C1)S(=O)(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C27H34F3N3O5S/c1-2-37-26(34)32-15-13-31(14-16-32)18-21-8-10-24(11-9-21)38-20-22-5-4-12-33(19-22)39(35,36)25-7-3-6-23(17-25)27(28,29)30/h3,6-11,17,22H,2,4-5,12-16,18-20H2,1H3
• InChIKey: ZHJUGTUBCOWASN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[4-({1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-3-yl}methoxy)phenyl]methyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[4-({1-[3-(trifluoromethyl)benzenesulfonyl]piperidin-3-yl}methoxy)phenyl]methyl}piperazine-1-carboxylate
• 别名: ethyl 4-{4-[(1-{[3-(trifluoromethyl)phenyl]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): 2.9797175
• LogD (pH = 7.4): 3.9949794
• Log P: 4.0503554
• 摩尔折射率: 141.9226 cm^3
• 极化性: 54.72635 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.78
• LOG S: -6.17
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6