N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}quinoline-3-carboxamide

• ChemBase ID: 452561
• Molecular Formular: C24H34N4O
• Molecular Mass: 394.55296
• Monoisotopic Mass: 394.27326173
• SMILES: c1(C(=O)N(CC2CCN(C3CCN(CC3)C)CC2)CC)cc2c(nc1)cccc2
• Canonical SMILES: CCN(C(=O)c1cnc2c(c1)cccc2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C24H34N4O/c1-3-27(24(29)21-16-20-6-4-5-7-23(20)25-17-21)18-19-8-14-28(15-9-19)22-10-12-26(2)13-11-22/h4-7,16-17,19,22H,3,8-15,18H2,1-2H3
• InChIKey: WYLFLHFHSXIPKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}quinoline-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}quinoline-3-carboxamide
• Synonyms: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7862015
• LogD (pH = 7.4): -0.45842937
• Log P: 2.299914
• Molar Refractivity: 119.3199 cm^3
• Polarizability: 47.201603 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.72
• LOG S: -2.62
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 4