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

• ChemBase编号: 850505
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: N1(C(=O)NCc2sccc2)CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)NCc1cccs1
• InChI: InChI=1S/C18H20N2O3S/c21-17(22)14-7-5-13(6-8-14)15-3-1-9-20(12-15)18(23)19-11-16-4-2-10-24-16/h2,4-8,10,15H,1,3,9,11-12H2,(H,19,23)(H,21,22)
• InChIKey: NGSCENYEJRXABB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0672593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5062493
• LogD (pH = 7.4): -0.16795701
• Log P: 2.9512746
• 摩尔折射率: 93.3 cm^3
• 极化性: 35.429363 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4