2-[1-(2-phenylethyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 700377
• Molecular Formular: C25H35N3O
• Molecular Mass: 393.5649
• Monoisotopic Mass: 393.27801276
• SMILES: N1(CC(N(CC1)CCc1ccccc1)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H35N3O/c29-20-14-25-21-28(19-18-27(25)15-11-22-7-3-1-4-8-22)24-12-16-26(17-13-24)23-9-5-2-6-10-23/h1-10,24-25,29H,11-21H2
• InChIKey: YIFFMFYODFRCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-phenylethyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(2-phenylethyl)-4-(1-phenylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(2-phenylethyl)-4-(1-phenyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14403924
• LogD (pH = 7.4): 1.7575423
• Log P: 3.3979745
• Molar Refractivity: 122.1833 cm^3
• Polarizability: 47.1896 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.91
• LOG S: -3.63
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 7