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

• ChemBase ID: 516072
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1(C(CN(Cc2nc3c(cc2)cccc3)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C23H27N3O/c27-15-12-22-18-25(13-14-26(22)16-19-6-2-1-3-7-19)17-21-11-10-20-8-4-5-9-23(20)24-21/h1-11,22,27H,12-18H2
• InChIKey: CFEYVWSBFALUCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5397228
• LogD (pH = 7.4): 2.3162127
• Log P: 3.1549866
• Molar Refractivity: 109.4904 cm^3
• Polarizability: 44.310135 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.66
• LOG S: -2.46
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6