N-(furan-2-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 723541
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c1(C(=O)N2CCC(C(=O)NCc3occc3)CC2)cc2c(nc1)CCCC2
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cnc2c(c1)CCCC2)NCc1ccco1
• InChI: InChI=1S/C21H25N3O3/c25-20(23-14-18-5-3-11-27-18)15-7-9-24(10-8-15)21(26)17-12-16-4-1-2-6-19(16)22-13-17/h3,5,11-13,15H,1-2,4,6-10,14H2,(H,23,25)
• InChIKey: GZVCJYGZLGKICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(5,6,7,8-tetrahydroquinoline-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6115048
• LogD (pH = 7.4): 1.6537312
• Log P: 1.6542999
• Molar Refractivity: 101.9356 cm^3
• Polarizability: 38.59403 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.13
• LOG S: -2.84
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4