5-({[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 861988
• 分子式: C15H21N3O4S
• 平均质量: 339.40994
• 单一同位素质量: 339.12527717
• SMILES: C(=O)(N1CC(C(=O)NCc2sc(C(=O)O)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H21N3O4S/c1-17(2)15(22)18-7-3-4-10(9-18)13(19)16-8-11-5-6-12(23-11)14(20)21/h5-6,10H,3-4,7-9H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: VNZXVSMREZBMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[1-(dimethylcarbamoyl)piperidin-3-yl]formamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-{[({1-[(dimethylamino)carbonyl]-3-piperidinyl}carbonyl)amino]methyl}-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.335983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5446795
• LogD (pH = 7.4): -2.814234
• Log P: 0.6039988
• 摩尔折射率: 86.219 cm^3
• 极化性: 32.70685 Å^3
• 极化表面积: 89.95 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: 2
• Log P: 0.61
• LOG S: -2.2
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 4