3-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-N-(2-methoxyphenyl)propanamide

• ChemBase ID: 787082
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C1(C(=O)NCCC(=O)Nc2c(OC)cccc2)CN(Cc2occc2)CCC1
• Canonical SMILES: COc1ccccc1NC(=O)CCNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C21H27N3O4/c1-27-19-9-3-2-8-18(19)23-20(25)10-11-22-21(26)16-6-4-12-24(14-16)15-17-7-5-13-28-17/h2-3,5,7-9,13,16H,4,6,10-12,14-15H2,1H3,(H,22,26)(H,23,25)
• InChIKey: YMCPLNSRJCQOJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-N-(2-methoxyphenyl)propanamide
• IUPAC Traditional name: 3-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-N-(2-methoxyphenyl)propanamide
• Synonyms: 1-(2-furylmethyl)-N-{3-[(2-methoxyphenyl)amino]-3-oxopropyl}piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3327633
• LogD (pH = 7.4): 0.40108985
• Log P: 1.6122675
• Molar Refractivity: 107.4629 cm^3
• Polarizability: 40.93676 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.07
• LOG S: -3.78
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 8