4-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 720047
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: c1(cc(sc1)CN1CC(c2ccc(C(=O)O)cc2)CCC1)CN(C)C
• Canonical SMILES: CN(Cc1csc(c1)CN1CCCC(C1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C20H26N2O2S/c1-21(2)11-15-10-19(25-14-15)13-22-9-3-4-18(12-22)16-5-7-17(8-6-16)20(23)24/h5-8,10,14,18H,3-4,9,11-13H2,1-2H3,(H,23,24)
• InChIKey: AOCYDKWELWQNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)piperidin-3-yl]benzoic acid
• 别名: 4-[1-({4-[(dimethylamino)methyl]-2-thienyl}methyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9217062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3185029
• LogD (pH = 7.4): 0.43773583
• Log P: 0.93078977
• 摩尔折射率: 103.9981 cm^3
• 极化性: 39.70896 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6