N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine

• ChemBase ID: 785171
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1(c(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CN1CCCC(C1)Nc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H28N4O2/c1-15(2)10-24-13-21-9-18(24)12-23-7-3-4-17(11-23)22-16-5-6-19-20(8-16)26-14-25-19/h5-6,8-9,13,15,17,22H,3-4,7,10-12,14H2,1-2H3
• InChIKey: WKIJPNYGKLOCNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}piperidin-3-amine
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}piperidin-3-amine
• Synonyms: N-1,3-benzodioxol-5-yl-1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42132846
• LogD (pH = 7.4): 1.9995948
• Log P: 2.5474498
• Molar Refractivity: 103.3348 cm^3
• Polarizability: 39.46887 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -3.06
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 6