4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)-1-methylpiperazin-2-one

• ChemBase编号: 715714
• 分子式: C19H29N3O3S
• 平均质量: 379.51686
• 单一同位素质量: 379.1929628
• SMILES: C1(=O)N(CCN(C1)Cc1c(OCC(CN2CCSCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C19H29N3O3S/c1-20-6-7-22(14-19(20)24)12-16-4-2-3-5-18(16)25-15-17(23)13-21-8-10-26-11-9-21/h2-5,17,23H,6-15H2,1H3
• InChIKey: OMCOGLLYZFWJDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)-1-methylpiperazin-2-one
• IUPAC传统名: 4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)-1-methylpiperazin-2-one
• 别名: 4-[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzyl]-1-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.078961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3134623
• LogD (pH = 7.4): -0.10836666
• Log P: 0.45330754
• 摩尔折射率: 106.1368 cm^3
• 极化性: 41.42971 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.85
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7