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

• ChemBase ID: 570629
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1c([nH]c2c1cccc2)CCNC1CCN(c2cc3c(OCO3)cc2)CC1
• Canonical SMILES: C(Cc1nc2c([nH]1)cccc2)NC1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H24N4O2/c1-2-4-18-17(3-1)23-21(24-18)7-10-22-15-8-11-25(12-9-15)16-5-6-19-20(13-16)27-14-26-19/h1-6,13,15,22H,7-12,14H2,(H,23,24)
• InChIKey: WZNANMLARIXKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(2H-1,3-benzodioxol-5-yl)piperidin-4-amine
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-(2H-1,3-benzodioxol-5-yl)piperidin-4-amine
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(1,3-benzodioxol-5-yl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.439458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.87774605
• LogD (pH = 7.4): 0.33349872
• Log P: 2.6691918
• Molar Refractivity: 103.9594 cm^3
• Polarizability: 41.458977 Å^3
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.54
• LOG S: -3.01
• Polar Surface Area: 62.41 Å^2
• Rotatable Bonds: 5