1-(2H-1,3-benzodioxol-5-yl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]piperidin-4-amine

• ChemBase ID: 463455
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(c2cc3c(OCO3)cc2)CCC(NC(Cn2cncc2)CC)CC1
• Canonical SMILES: CCC(Cn1cncc1)NC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H26N4O2/c1-2-15(12-22-10-7-20-13-22)21-16-5-8-23(9-6-16)17-3-4-18-19(11-17)25-14-24-18/h3-4,7,10-11,13,15-16,21H,2,5-6,8-9,12,14H2,1H3
• InChIKey: QXRDACARUDIUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-[1-(1H-imidazol-1-yl)butan-2-yl]piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-[1-(imidazol-1-yl)butan-2-yl]piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[1-(1H-imidazol-1-ylmethyl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5149776
• LogD (pH = 7.4): -0.52387196
• Log P: 2.1943057
• Molar Refractivity: 97.2932 cm^3
• Polarizability: 37.630623 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -2.5