N-[(5-methoxy-1H-1,3-benzodiazol-2-yl)methyl]-1-(2-methylpropyl)piperidin-4-amine

• ChemBase ID: 648058
• Molecular Formular: C18H28N4O
• Molecular Mass: 316.44112
• Monoisotopic Mass: 316.22631154
• SMILES: n1c([nH]c2c1cc(cc2)OC)CNC1CCN(CC1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)nc([nH]2)CNC1CCN(CC1)CC(C)C
• InChI: InChI=1S/C18H28N4O/c1-13(2)12-22-8-6-14(7-9-22)19-11-18-20-16-5-4-15(23-3)10-17(16)21-18/h4-5,10,13-14,19H,6-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: KWRDSKDQIANMAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5829635
• LogD (pH = 7.4): -0.723335
• Log P: 1.8957694
• Molar Refractivity: 93.202 cm^3
• Polarizability: 37.933994 Å^3
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.38
• LOG S: -3.39
• Polar Surface Area: 53.18 Å^2
• Rotatable Bonds: 6