2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 371010
• Molecular Formular: C18H28N2O4
• Molecular Mass: 336.42592
• Monoisotopic Mass: 336.20490739
• SMILES: N1(C(CN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C18H28N2O4/c1-13(2)20-6-5-19(11-15(20)4-7-21)10-14-8-16(22-3)18-17(9-14)23-12-24-18/h8-9,13,15,21H,4-7,10-12H2,1-3H3
• InChIKey: WCOCHNMHQUDNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-isopropyl-4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-2-yl}ethanol
• Synonyms: 2-{1-isopropyl-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6196796
• LogD (pH = 7.4): 0.075033866
• Log P: 1.4303322
• Molar Refractivity: 92.8762 cm^3
• Polarizability: 36.671375 Å^3
• Polar Surface Area: 54.4 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: 2.39
• LOG S: 0.32
• Polar Surface Area: 54.4 Å^2
• Rotatable Bonds: 4