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

• ChemBase ID: 587076
• Molecular Formular: C22H37N3O
• Molecular Mass: 359.54868
• Monoisotopic Mass: 359.29366282
• SMILES: N1(CC(N(CC1)CCC(C)C)CCO)C1CCN(CC1)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)C1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H37N3O/c1-19(2)8-12-24-15-16-25(18-22(24)11-17-26)21-9-13-23(14-10-21)20-6-4-3-5-7-20/h3-7,19,21-22,26H,8-18H2,1-2H3
• InChIKey: UNJICCOHNROFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39074072
• LogD (pH = 7.4): 1.1013956
• Log P: 2.9957583
• Molar Refractivity: 111.2379 cm^3
• Polarizability: 43.1787 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: 2.95
• LOG S: -2.99
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 6