2-{1-[(3-methoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 687369
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(CC(N(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(CC1)CCC
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)C1CCN(CC1)CCC
• InChI: InChI=1S/C22H37N3O2/c1-3-10-23-11-7-20(8-12-23)25-14-13-24(21(18-25)9-15-26)17-19-5-4-6-22(16-19)27-2/h4-6,16,20-21,26H,3,7-15,17-18H2,1-2H3
• InChIKey: KOZKVQWLRLATRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(3-methoxyphenyl)methyl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(3-methoxybenzyl)-4-(1-propyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.0
• LOG S: -0.81
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 112.6656 cm^3
• Polarizability: 44.222885 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.816627
• LogD (pH = 7.4): -0.9217669
• Log P: 1.9398521