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

• ChemBase编号: 552659
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: s1c(C(=O)NCC2CN(Cc3occc3)CCC2)ccc1C(=O)O
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C17H20N2O4S/c20-16(14-5-6-15(24-14)17(21)22)18-9-12-3-1-7-19(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: VGDGAWYPCBBUGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2553399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6669837
• LogD (pH = 7.4): -0.70864
• Log P: -0.66687435
• 摩尔折射率: 91.1371 cm^3
• 极化性: 34.408165 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: 2.07
• LOG S: -3.51
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 6