4-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 841380
• 分子式: C16H21F3N2O4S
• 平均质量: 394.4091496
• 单一同位素质量: 394.11741282
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2CC(C(F)(F)F)OCC2)cc1
• Canonical SMILES: FC(C1OCCN(C1)Cc1ccc(cc1)S(=O)(=O)N1CCOCC1)(F)F
• InChI: InChI=1S/C16H21F3N2O4S/c17-16(18,19)15-12-20(5-10-25-15)11-13-1-3-14(4-2-13)26(22,23)21-6-8-24-9-7-21/h1-4,15H,5-12H2
• InChIKey: CYAVATPSNZVWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{[4-(morpholine-4-sulfonyl)phenyl]methyl}-2-(trifluoromethyl)morpholine
• 别名: 4-[4-(morpholin-4-ylsulfonyl)benzyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4213941
• LogD (pH = 7.4): 1.5440764
• Log P: 1.545888
• 摩尔折射率: 89.8213 cm^3
• 极化性: 34.900475 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.03
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4