4-(pyrrolidine-1-sulfonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 325278
• 分子式: C16H21F3N2O3S
• 平均质量: 378.4097496
• 单一同位素质量: 378.1224982
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N2O3S/c17-16(18,19)14-5-3-4-13(10-14)11-15-12-21(8-9-24-15)25(22,23)20-6-1-2-7-20/h3-5,10,15H,1-2,6-9,11-12H2
• InChIKey: VKBIUZBHCUQTIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyrrolidine-1-sulfonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-(pyrrolidine-1-sulfonyl)-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-(1-pyrrolidinylsulfonyl)-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0414464
• LogD (pH = 7.4): 2.0414472
• Log P: 2.0414472
• 摩尔折射率: 88.0554 cm^3
• 极化性: 34.156895 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -5.57
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2