(1S,2S)-2-{4-[(2-methylquinolin-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol

• ChemBase ID: 761405
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(c2c(nc(c1)C)cccc2)CN1CCN([C@@H]2[C@@H](O)CCCC2)CC1
• Canonical SMILES: O[C@H]1CCCC[C@@H]1N1CCN(CC1)Cc1cc(C)nc2c1cccc2
• InChI: InChI=1S/C21H29N3O/c1-16-14-17(18-6-2-3-7-19(18)22-16)15-23-10-12-24(13-11-23)20-8-4-5-9-21(20)25/h2-3,6-7,14,20-21,25H,4-5,8-13,15H2,1H3/t20-,21-/m0/s1
• InChIKey: WTCOGDAMDLBUJV-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-{4-[(2-methylquinolin-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2S)-2-{4-[(2-methylquinolin-4-yl)methyl]piperazin-1-yl}cyclohexan-1-ol
• Synonyms: (1S*,2S*)-2-{4-[(2-methyl-4-quinolinyl)methyl]-1-piperazinyl}cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44815528
• LogD (pH = 7.4): 1.1631786
• Log P: 2.7751539
• Molar Refractivity: 101.5393 cm^3
• Polarizability: 41.23627 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -2.46
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3