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

• ChemBase编号: 463152
• 分子式: C18H27N3O3S
• 平均质量: 365.49028
• 单一同位素质量: 365.17731274
• SMILES: N1(Cc2c(OCC(CN3CCSCC3)O)cccc2)CC(=O)NCC1
• Canonical SMILES: OC(CN1CCSCC1)COc1ccccc1CN1CCNC(=O)C1
• InChI: InChI=1S/C18H27N3O3S/c22-16(12-20-7-9-25-10-8-20)14-24-17-4-2-1-3-15(17)11-21-6-5-19-18(23)13-21/h1-4,16,22H,5-14H2,(H,19,23)
• InChIKey: UTENSIOXHJDTCC-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)piperazin-2-one
• IUPAC传统名: 4-({2-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]phenyl}methyl)piperazin-2-one
• 别名: 4-[2-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)benzyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.684102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4274025
• LogD (pH = 7.4): -0.32831046
• Log P: 0.22963148
• 摩尔折射率: 101.2401 cm^3
• 极化性: 39.590088 Å^3
• 极化表面积: 65.04 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: 2
• Log P: -0.01
• LOG S: -3.17
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7