N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide

• ChemBase ID: 520316
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: c1(c2ncccc2ccc1)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C24H29N3O2/c1-18-9-11-22(29-18)15-26-23(28)12-10-19-5-4-14-27(16-19)17-21-7-2-6-20-8-3-13-25-24(20)21/h2-3,6-9,11,13,19H,4-5,10,12,14-17H2,1H3,(H,26,28)
• InChIKey: IRUNKAFOIOTZLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(quinolin-8-ylmethyl)piperidin-3-yl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-[1-(8-quinolinylmethyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.045681667
• LogD (pH = 7.4): 1.4223266
• Log P: 3.2575462
• Molar Refractivity: 114.8751 cm^3
• Polarizability: 45.606762 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -4.61
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7