2-{4-[(3-phenoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 314873
• Molecular Formular: C27H39N3O2
• Molecular Mass: 437.61746
• Monoisotopic Mass: 437.3042275
• SMILES: N1(C(CN(Cc2cc(Oc3ccccc3)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C27H39N3O2/c1-22(2)29-14-11-24(12-15-29)30-17-16-28(21-25(30)13-18-31)20-23-7-6-10-27(19-23)32-26-8-4-3-5-9-26/h3-10,19,22,24-25,31H,11-18,20-21H2,1-2H3
• InChIKey: SDPAXHSLKDBUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-phenoxyphenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(3-phenoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[1-(1-isopropyl-4-piperidinyl)-4-(3-phenoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1165416
• LogD (pH = 7.4): 0.84667295
• Log P: 3.4918633
• Molar Refractivity: 132.338 cm^3
• Polarizability: 52.05778 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.99
• LOG S: -2.04
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7