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

• ChemBase ID: 699151
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(CN(Cc2cc3c(nccc3)cc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H29N3O/c25-13-9-20-16-23(11-12-24(20)19-5-1-2-6-19)15-17-7-8-21-18(14-17)4-3-10-22-21/h3-4,7-8,10,14,19-20,25H,1-2,5-6,9,11-13,15-16H2
• InChIKey: AQKZRNRUTBAAAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63221323
• LogD (pH = 7.4): 0.85381305
• Log P: 2.7037435
• Molar Refractivity: 101.8132 cm^3
• Polarizability: 41.31733 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: 3.26
• LOG S: -1.54
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 5