4-{[3-(2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}morpholine

• ChemBase编号: 503861
• 分子式: C24H30F3N3O4S
• 平均质量: 513.5729096
• 单一同位素质量: 513.19091212
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C24H30F3N3O4S/c25-24(26,27)22-6-1-2-7-23(22)35(31,32)30-10-8-28(9-11-30)14-17-34-21-5-3-4-20(18-21)19-29-12-15-33-16-13-29/h1-7,18H,8-17,19H2
• InChIKey: VHOAMWUSBZIXQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(2-{4-[2-(trifluoromethyl)benzenesulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}morpholine
• 别名: 4-{3-[2-(4-{[2-(trifluoromethyl)phenyl]sulfonyl}-1-piperazinyl)ethoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4390765
• LogD (pH = 7.4): 3.0377753
• Log P: 3.1185427
• 摩尔折射率: 128.2025 cm^3
• 极化性: 49.483433 Å^3
• 极化表面积: 62.32 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: 3.9
• LOG S: -1.75
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7