3-{1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 775199
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)CCc2occc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCc1ccco1
• InChI: InChI=1S/C21H28N2O4/c1-16-6-8-19(27-16)14-22-20(24)10-7-17-4-2-12-23(15-17)21(25)11-9-18-5-3-13-26-18/h3,5-6,8,13,17H,2,4,7,9-12,14-15H2,1H3,(H,22,24)
• InChIKey: DJVFEOJPUHUDPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[3-(furan-2-yl)propanoyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-{1-[3-(2-furyl)propanoyl]-3-piperidinyl}-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.909541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7855603
• LogD (pH = 7.4): 1.7855604
• Log P: 1.7855605
• Molar Refractivity: 102.4802 cm^3
• Polarizability: 39.2254 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.27
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 8