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

• ChemBase ID: 388078
• Molecular Formular: C22H37N3O2
• Molecular Mass: 375.54808
• Monoisotopic Mass: 375.28857744
• SMILES: N1(C(CN(Cc2cc(OC)ccc2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H37N3O2/c1-18(2)24-10-7-20(8-11-24)25-13-12-23(17-21(25)9-14-26)16-19-5-4-6-22(15-19)27-3/h4-6,15,18,20-21,26H,7-14,16-17H2,1-3H3
• InChIKey: SJJMMJDLXGHYCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-methoxyphenyl)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-methoxyphenyl)methyl]piperazin-2-yl]ethanol
• Synonyms: 2-[1-(1-isopropyl-4-piperidinyl)-4-(3-methoxybenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.8427684
• LogD (pH = 7.4): -0.86381733
• Log P: 1.8339047
• Molar Refractivity: 112.5604 cm^3
• Polarizability: 44.22289 Å^3
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.55
• LOG S: -0.25
• Polar Surface Area: 39.18 Å^2
• Rotatable Bonds: 5