2-{4-[1-(2-phenylethyl)piperidin-4-yl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 693562
• Molecular Formular: C22H37N3O
• Molecular Mass: 359.54868
• Monoisotopic Mass: 359.29366282
• SMILES: N1(C(CN(C2CCN(CC2)CCc2ccccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H37N3O/c1-19(2)25-16-15-24(18-22(25)11-17-26)21-9-13-23(14-10-21)12-8-20-6-4-3-5-7-20/h3-7,19,21-22,26H,8-18H2,1-2H3
• InChIKey: SJJHZUWTSJEPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2-phenylethyl)piperidin-4-yl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-isopropyl-4-[1-(2-phenylethyl)piperidin-4-yl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-isopropyl-4-[1-(2-phenylethyl)-4-piperidinyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0681095
• LogD (pH = 7.4): -1.0696586
• Log P: 2.2802372
• Molar Refractivity: 110.8522 cm^3
• Polarizability: 43.49676 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: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -1.33
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6