4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-6-ethyl-2-methylquinoline

• ChemBase ID: 486558
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(C(=O)N2CCN(CC3CCC3)CC2)c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCN(CC1)CC1CCC1
• InChI: InChI=1S/C22H29N3O/c1-3-17-7-8-21-19(14-17)20(13-16(2)23-21)22(26)25-11-9-24(10-12-25)15-18-5-4-6-18/h7-8,13-14,18H,3-6,9-12,15H2,1-2H3
• InChIKey: TXJKEGKNWIXLBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-6-ethyl-2-methylquinoline
• IUPAC Traditional name: 4-[4-(cyclobutylmethyl)piperazine-1-carbonyl]-6-ethyl-2-methylquinoline
• Synonyms: 4-{[4-(cyclobutylmethyl)-1-piperazinyl]carbonyl}-6-ethyl-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2158296
• LogD (pH = 7.4): 2.9698284
• Log P: 3.5905187
• Molar Refractivity: 105.6779 cm^3
• Polarizability: 41.827343 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -4.63
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4