2-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethanesulfonyl)morpholine

• ChemBase编号: 708171
• 分子式: C14H18F3NO4S
• 平均质量: 353.3572296
• 单一同位素质量: 353.09086372
• SMILES: S(=O)(=O)(N1CC(OCC1)Cc1ccc(cc1)OC)CC(F)(F)F
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)S(=O)(=O)CC(F)(F)F
• InChI: InChI=1S/C14H18F3NO4S/c1-21-12-4-2-11(3-5-12)8-13-9-18(6-7-22-13)23(19,20)10-14(15,16)17/h2-5,13H,6-10H2,1H3
• InChIKey: PIAHMEGRBKAGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethanesulfonyl)morpholine
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-(2,2,2-trifluoroethanesulfonyl)morpholine
• 别名: 2-(4-methoxybenzyl)-4-[(2,2,2-trifluoroethyl)sulfonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.636951
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7160861
• LogD (pH = 7.4): 1.7136117
• Log P: 1.7161177
• 摩尔折射率: 78.0097 cm^3
• 极化性: 30.479815 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.95
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3