3-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 616908
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)CCNC2CCN(C(=O)c3occc3)CC2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)NCCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c26-21(25-13-3-6-17-5-1-2-7-19(17)25)9-12-23-18-10-14-24(15-11-18)22(27)20-8-4-16-28-20/h1-2,4-5,7-8,16,18,23H,3,6,9-15H2
• InChIKey: HQUIRYUWHRLMSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-{[1-(furan-2-carbonyl)piperidin-4-yl]amino}propan-1-one
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]-1-(2-furoyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952631
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7290044
• LogD (pH = 7.4): -0.8333954
• Log P: 1.4730643
• Molar Refractivity: 107.5649 cm^3
• Polarizability: 41.15152 Å^3
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.37
• LOG S: -3.15
• Polar Surface Area: 65.79 Å^2
• Rotatable Bonds: 5