5-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}carbamoyl)thiophene-2-carboxylic acid

• ChemBase编号: 854732
• 分子式: C15H22N2O4S
• 平均质量: 326.41118
• 单一同位素质量: 326.13002819
• SMILES: s1c(C(=O)NCCCN2C(CO)CCCC2)ccc1C(=O)O
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C15H22N2O4S/c18-10-11-4-1-2-8-17(11)9-3-7-16-14(19)12-5-6-13(22-12)15(20)21/h5-6,11,18H,1-4,7-10H2,(H,16,19)(H,20,21)
• InChIKey: AAGWTSXBVGZLGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}carbamoyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}carbamoyl)thiophene-2-carboxylic acid
• 别名: 5-[({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2511067
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6834162
• LogD (pH = 7.4): -1.6910187
• Log P: -1.6823004
• 摩尔折射率: 84.9523 cm^3
• 极化性: 32.26469 Å^3
• 极化表面积: 89.87 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: 5
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.26
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 7