1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

• ChemBase ID: 341689
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(n(ccn1)C)CN1CCN(CC(Cc2cc3c(OCO3)cc2)C)CC1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C20H28N4O2/c1-16(11-17-3-4-18-19(12-17)26-15-25-18)13-23-7-9-24(10-8-23)14-20-21-5-6-22(20)2/h3-6,12,16H,7-11,13-15H2,1-2H3
• InChIKey: MFEFVSWEOUMMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-[3-(2H-1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(1-methylimidazol-2-yl)methyl]piperazine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.92955667
• LogD (pH = 7.4): 1.2182885
• Log P: 2.386044
• Molar Refractivity: 102.0364 cm^3
• Polarizability: 39.779118 Å^3
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.24
• LOG S: -2.7
• Polar Surface Area: 42.76 Å^2
• Rotatable Bonds: 6