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

• ChemBase ID: 752930
• Molecular Formular: C26H37N3O
• Molecular Mass: 407.59148
• Monoisotopic Mass: 407.29366282
• SMILES: N1(CC(N(CC1)CCCc1ccccc1)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H37N3O/c30-21-15-26-22-29(20-19-27(26)16-7-10-23-8-3-1-4-9-23)25-13-17-28(18-14-25)24-11-5-2-6-12-24/h1-6,8-9,11-12,25-26,30H,7,10,13-22H2
• InChIKey: WZPORHGOAMRKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1-phenylpiperidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(1-phenylpiperidin-4-yl)-1-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[4-(1-phenyl-4-piperidinyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5459679
• LogD (pH = 7.4): 2.1346695
• Log P: 3.8425431
• Molar Refractivity: 126.7843 cm^3
• Polarizability: 49.036514 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.09
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 8