4-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline

• ChemBase ID: 410841
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: C(=O)(c1c2c(nc(c1)C)cccc2)N1CCC(c2n(ccn2)CCCC)CC1
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C23H28N4O/c1-3-4-12-26-15-11-24-22(26)18-9-13-27(14-10-18)23(28)20-16-17(2)25-21-8-6-5-7-19(20)21/h5-8,11,15-16,18H,3-4,9-10,12-14H2,1-2H3
• InChIKey: HBPIZUMSOSAVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-butyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline
• IUPAC Traditional name: 4-[4-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-2-methylquinoline
• Synonyms: 4-{[4-(1-butyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6967862
• LogD (pH = 7.4): 3.3514261
• Log P: 3.382135
• Molar Refractivity: 111.4046 cm^3
• Polarizability: 43.73506 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.73
• LOG S: -4.28
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5