2-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-4-carboxamide

• ChemBase ID: 566755
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: c1(C(=O)NC2CN(C3CCN(CC3)C)CCC2)cc(nc2c1cccc2)C1CC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1cc(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C24H32N4O/c1-27-13-10-19(11-14-27)28-12-4-5-18(16-28)25-24(29)21-15-23(17-8-9-17)26-22-7-3-2-6-20(21)22/h2-3,6-7,15,17-19H,4-5,8-14,16H2,1H3,(H,25,29)
• InChIKey: PRYHZMPRUSUPFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-4-carboxamide
• Synonyms: 2-cyclopropyl-N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.12706
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1550071
• LogD (pH = 7.4): 0.51219094
• Log P: 2.6273985
• Molar Refractivity: 116.6265 cm^3
• Polarizability: 46.383636 Å^3
• Polar Surface Area: 48.47 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: 3.38
• LOG S: -4.07
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 4