1-[4-(4-methanesulfonylphenyl)phenyl]-2-(morpholin-4-yl)ethan-1-ol

• ChemBase编号: 722290
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S(=O)(=O)(c1ccc(c2ccc(C(CN3CCOCC3)O)cc2)cc1)C
• Canonical SMILES: OC(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)C)CN1CCOCC1
• InChI: InChI=1S/C19H23NO4S/c1-25(22,23)18-8-6-16(7-9-18)15-2-4-17(5-3-15)19(21)14-20-10-12-24-13-11-20/h2-9,19,21H,10-14H2,1H3
• InChIKey: ZNHFFEFMPLGHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methanesulfonylphenyl)phenyl]-2-(morpholin-4-yl)ethan-1-ol
• IUPAC传统名: 1-[4-(4-methanesulfonylphenyl)phenyl]-2-(morpholin-4-yl)ethanol
• 别名: 1-[4'-(methylsulfonyl)biphenyl-4-yl]-2-morpholin-4-ylethanol

理论计算性质

JChem

• Acid pKa: 14.087477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.18906313
• LogD (pH = 7.4): 1.4459262
• Log P: 1.5533412
• 摩尔折射率: 98.7775 cm^3
• 极化性: 40.403126 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 0.93
• LOG S: -1.62
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5