(1r,4r)-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide

• ChemBase ID: 396467
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c12c(nc(cc1O)CNC[C@@H]1CC[C@@H](C(=O)N)CC1)c(cc(c2)C)C
• Canonical SMILES: NC(=O)[C@@H]1CC[C@H](CC1)CNCc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C20H27N3O2/c1-12-7-13(2)19-17(8-12)18(24)9-16(23-19)11-22-10-14-3-5-15(6-4-14)20(21)25/h7-9,14-15,22H,3-6,10-11H2,1-2H3,(H2,21,25)(H,23,24)/t14-,15-
• InChIKey: HXVZORKPGJAVMM-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: (1r,4r)-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexane-1-carboxamide
• Synonyms: trans-4-({[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]amino}methyl)cyclohexanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.679007
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.10701063
• LogD (pH = 7.4): 1.7065716
• Log P: 3.0240839
• Molar Refractivity: 98.5755 cm^3
• Polarizability: 39.665043 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.7
• LOG S: -4.0
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 5