2-[1-(3-phenylpropyl)-4-(pyridin-2-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 500158
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: N1(C(CN(Cc2ncccc2)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C21H29N3O/c25-16-11-21-18-23(17-20-10-4-5-12-22-20)14-15-24(21)13-6-9-19-7-2-1-3-8-19/h1-5,7-8,10,12,21,25H,6,9,11,13-18H2
• InChIKey: SNKAJMOUNIEHKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-phenylpropyl)-4-(pyridin-2-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-phenylpropyl)-4-(pyridin-2-ylmethyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-phenylpropyl)-4-(2-pyridinylmethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44871366
• LogD (pH = 7.4): 1.2936026
• Log P: 2.5128894
• Molar Refractivity: 102.7682 cm^3
• Polarizability: 40.33772 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -2.18
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 8