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

• ChemBase ID: 596867
• Molecular Formular: C17H20N2O4S
• Molecular Mass: 348.4167
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2963421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6839834
• LogD (pH = 7.4): -0.7065182
• Log P: -0.68315625
• Molar Refractivity: 90.4812 cm^3
• Polarizability: 34.59809 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: 1.38
• LOG S: -2.92
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 6