8-chloro-2-(furan-2-yl)-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide

• ChemBase ID: 494059
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: n1c2c(c(C(=O)NC3CN(CCC3)C)cc1c1occc1)cccc2Cl
• Canonical SMILES: CN1CCCC(C1)NC(=O)c1cc(nc2c1cccc2Cl)c1ccco1
• InChI: InChI=1S/C20H20ClN3O2/c1-24-9-3-5-13(12-24)22-20(25)15-11-17(18-8-4-10-26-18)23-19-14(15)6-2-7-16(19)21/h2,4,6-8,10-11,13H,3,5,9,12H2,1H3,(H,22,25)
• InChIKey: OZMXOZDKVMYFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-(furan-2-yl)-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide
• IUPAC Traditional name: 8-chloro-2-(furan-2-yl)-N-(1-methylpiperidin-3-yl)quinoline-4-carboxamide
• Synonyms: 8-chloro-2-(2-furyl)-N-(1-methyl-3-piperidinyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12551
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9222508
• LogD (pH = 7.4): 2.6861012
• Log P: 3.386793
• Molar Refractivity: 101.1446 cm^3
• Polarizability: 41.34765 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.43
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3