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

• ChemBase ID: 866230
• Molecular Formular: C26H44N4O2
• Molecular Mass: 444.65316
• Monoisotopic Mass: 444.34642667
• SMILES: N1(C(CN(C2CCN(c3c(OC)cccc3)CC2)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C26H44N4O2/c1-21(2)27-13-10-23(11-14-27)30-18-17-29(20-24(30)12-19-31)22-8-15-28(16-9-22)25-6-4-5-7-26(25)32-3/h4-7,21-24,31H,8-20H2,1-3H3
• InChIKey: HMLKNXUOYRMQSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.360704
• LogD (pH = 7.4): -1.4004912
• Log P: 2.027358
• Molar Refractivity: 133.8974 cm^3
• Polarizability: 52.002342 Å^3
• Polar Surface Area: 42.42 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: 1.65
• LOG S: -2.48
• Polar Surface Area: 42.42 Å^2
• Rotatable Bonds: 5