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

• ChemBase ID: 746095
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: n1c2c(ccc1CN1CC(CCC(=O)NCc3oc(cc3)C)CCC1)cccc2
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H29N3O2/c1-18-8-12-22(29-18)15-25-24(28)13-9-19-5-4-14-27(16-19)17-21-11-10-20-6-2-3-7-23(20)26-21/h2-3,6-8,10-12,19H,4-5,9,13-17H2,1H3,(H,25,28)
• InChIKey: BOGTXXIDROASAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.977652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8335427
• LogD (pH = 7.4): 2.6016035
• Log P: 3.339018
• Molar Refractivity: 114.3529 cm^3
• Polarizability: 45.606857 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: -4.64
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 7