4-(1-{2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 431622
• 分子式: C20H24N2O3S
• 平均质量: 372.48116
• 单一同位素质量: 372.15076364
• SMILES: C(=O)(c1ccc(C2CN(CCC(=O)NCc3sccc3)CCC2)cc1)O
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3S/c23-19(21-13-18-4-2-12-26-18)9-11-22-10-1-3-17(14-22)15-5-7-16(8-6-15)20(24)25/h2,4-8,12,17H,1,3,9-11,13-14H2,(H,21,23)(H,24,25)
• InChIKey: GUBZIIFBQPVEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 4-(1-{2-[(thiophen-2-ylmethyl)carbamoyl]ethyl}piperidin-3-yl)benzoic acid
• 别名: 4-(1-{3-oxo-3-[(2-thienylmethyl)amino]propyl}piperidin-3-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9043024
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.227556
• LogD (pH = 7.4): 0.2327773
• Log P: 0.23484449
• 摩尔折射率: 102.9583 cm^3
• 极化性: 39.408676 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.47
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7