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

• ChemBase编号: 596867
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(sc(cc1)CNC(=O)C1CN(Cc2occc2)CCC1)C(=O)O
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H20N2O4S/c20-16(18-9-14-5-6-15(24-14)17(21)22)12-3-1-7-19(10-12)11-13-4-2-8-23-13/h2,4-6,8,12H,1,3,7,9-11H2,(H,18,20)(H,21,22)
• InChIKey: XEIMKXUNGIEGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2963421
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6839834
• LogD (pH = 7.4): -0.7065182
• Log P: -0.68315625
• 摩尔折射率: 90.4812 cm^3
• 极化性: 34.59809 Å^3
• 极化表面积: 82.78 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.92
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6