3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase ID: 452005
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C23H27N3O3/c1-16-4-7-20(29-16)14-25-22(27)9-5-17-3-2-12-26(15-17)23(28)19-6-8-21-18(13-19)10-11-24-21/h4,6-8,10-11,13,17,24H,2-3,5,9,12,14-15H2,1H3,(H,25,27)
• InChIKey: MILYZMHAGCGRGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(1H-indole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• Synonyms: 3-[1-(1H-indol-5-ylcarbonyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.856764
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.555249
• LogD (pH = 7.4): 2.5552492
• Log P: 2.5552492
• Molar Refractivity: 112.3694 cm^3
• Polarizability: 43.635918 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.55
• LOG S: -5.54
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 6