4-{4-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenoxy}thiane-4-carboxylic acid

• ChemBase编号: 787075
• 分子式: C20H28N2O4S
• 平均质量: 392.51232
• 单一同位素质量: 392.17697839
• SMILES: C1(Oc2c(cc(CN3CCN(C(=O)C)CC3)cc2)C)(C(=O)O)CCSCC1
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1ccc(c(c1)C)OC1(CCSCC1)C(=O)O
• InChI: InChI=1S/C20H28N2O4S/c1-15-13-17(14-21-7-9-22(10-8-21)16(2)23)3-4-18(15)26-20(19(24)25)5-11-27-12-6-20/h3-4,13H,5-12,14H2,1-2H3,(H,24,25)
• InChIKey: UHVHABJWIMUSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenoxy}thiane-4-carboxylic acid
• IUPAC传统名: 4-{4-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenoxy}thiane-4-carboxylic acid
• 别名: 4-{4-[(4-acetylpiperazin-1-yl)methyl]-2-methylphenoxy}tetrahydro-2H-thiopyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3889258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77114034
• LogD (pH = 7.4): -1.2421695
• Log P: -0.76609296
• 摩尔折射率: 107.0039 cm^3
• 极化性: 41.573772 Å^3
• 极化表面积: 70.08 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: -0.51
• LOG S: -2.94
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5