2-[1-cyclohexyl-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 852663
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H31N3O/c26-14-10-21-17-24(12-13-25(21)20-6-2-1-3-7-20)16-18-8-9-22-19(15-18)5-4-11-23-22/h4-5,8-9,11,15,20-21,26H,1-3,6-7,10,12-14,16-17H2
• InChIKey: DIHRBLGWSAHONV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-cyclohexyl-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-cyclohexyl-4-(quinolin-6-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-cyclohexyl-4-(6-quinolinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.24836145
• LogD (pH = 7.4): 1.1123075
• Log P: 3.148312
• Molar Refractivity: 106.4142 cm^3
• Polarizability: 43.164036 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -1.9
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5