2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 403443
• Molecular Formular: C22H34ClN3O3
• Molecular Mass: 423.97666
• Monoisotopic Mass: 423.22886964
• SMILES: N1(C(CN(Cc2c(cc3c(c2)OCO3)Cl)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C22H34ClN3O3/c1-16(2)25-6-3-18(4-7-25)26-9-8-24(14-19(26)5-10-27)13-17-11-21-22(12-20(17)23)29-15-28-21/h11-12,16,18-19,27H,3-10,13-15H2,1-2H3
• InChIKey: QVONWAUMVNPUMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6764045
• LogD (pH = 7.4): -0.059677403
• Log P: 2.2188542
• Molar Refractivity: 116.6689 cm^3
• Polarizability: 46.02403 Å^3
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.24
• LOG S: -0.78
• Polar Surface Area: 48.41 Å^2
• Rotatable Bonds: 5