2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase编号: 727971
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C2CCN(Cc3c(C(=O)O)cccc3)CC2)CCSCC1
• Canonical SMILES: OC(=O)c1ccccc1CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H24N2O2S/c20-17(21)16-4-2-1-3-14(16)13-18-7-5-15(6-8-18)19-9-11-22-12-10-19/h1-4,15H,5-13H2,(H,20,21)
• InChIKey: IDQLFWPVPBRZPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}benzoic acid
• 别名: 2-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.164124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2636628
• LogD (pH = 7.4): -0.9125736
• Log P: -0.81939876
• 摩尔折射率: 92.6681 cm^3
• 极化性: 35.719986 Å^3
• 极化表面积: 43.78 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: 2.36
• LOG S: -3.55
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4