1-[4-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 778164
• 分子式: C21H33N3O4S
• 平均质量: 423.56942
• 单一同位素质量: 423.21917755
• SMILES: N1(C(=O)C)CCN(Cc2cc(c(OCC(CN3CCSCC3)O)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H33N3O4S/c1-17(25)24-7-5-22(6-8-24)14-18-3-4-20(21(13-18)27-2)28-16-19(26)15-23-9-11-29-12-10-23/h3-4,13,19,26H,5-12,14-16H2,1-2H3
• InChIKey: JLGHCESUHKFDHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)piperazin-1-yl]ethanone
• 别名: 1-{4-[(4-acetyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-3-(4-thiomorpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7044296
• LogD (pH = 7.4): -0.11052831
• Log P: 0.4227823
• 摩尔折射率: 117.1901 cm^3
• 极化性: 45.79644 Å^3
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -0.76
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 7