N-(1-acetylpiperidin-3-yl)-2,3,6-trimethylquinoline-4-carboxamide

• ChemBase ID: 524067
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C(=O)(c1c2c(nc(c1C)C)ccc(c2)C)NC1CN(C(=O)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NC1CCCN(C1)C(=O)C)c(c(n2)C)C
• InChI: InChI=1S/C20H25N3O2/c1-12-7-8-18-17(10-12)19(13(2)14(3)21-18)20(25)22-16-6-5-9-23(11-16)15(4)24/h7-8,10,16H,5-6,9,11H2,1-4H3,(H,22,25)
• InChIKey: LVLLVKMBLGEPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-acetylpiperidin-3-yl)-2,3,6-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: N-(1-acetylpiperidin-3-yl)-2,3,6-trimethylquinoline-4-carboxamide
• Synonyms: N-(1-acetyl-3-piperidinyl)-2,3,6-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.597304
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0614958
• LogD (pH = 7.4): 2.0743666
• Log P: 2.0745332
• Molar Refractivity: 98.1298 cm^3
• Polarizability: 38.44154 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.71
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 2