2-hydroxy-2-(4-methoxyphenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 793826
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCC(CC1)N1CCSCC1)O
• InChI: InChI=1S/C18H26N2O3S/c1-23-16-4-2-14(3-5-16)17(21)18(22)20-8-6-15(7-9-20)19-10-12-24-13-11-19/h2-5,15,17,21H,6-13H2,1H3
• InChIKey: XECXELMBSVDBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-2-(4-methoxyphenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-2-(4-methoxyphenyl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-methoxyphenyl)-2-oxo-2-(4-thiomorpholin-4-ylpiperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 12.458327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.194584
• LogD (pH = 7.4): -0.46564656
• Log P: 0.7665388
• 摩尔折射率: 97.5938 cm^3
• 极化性: 38.058426 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.18
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4