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

• ChemBase ID: 552659
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}carbamoyl)thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}carbamoyl)thiophene-2-carboxylic acid
• Synonyms: 5-[({[1-(2-furylmethyl)piperidin-3-yl]methyl}amino)carbonyl]thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2553399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6669837
• LogD (pH = 7.4): -0.70864
• Log P: -0.66687435
• Molar Refractivity: 91.1371 cm^3
• Polarizability: 34.408165 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.51
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6