2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 648995
• Molecular Formular: C19H28N4O
• Molecular Mass: 328.45182
• Monoisotopic Mass: 328.22631154
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H28N4O/c1-14-11-23(12-15(2)24-14)16-7-9-22(10-8-16)13-19-20-17-5-3-4-6-18(17)21-19/h3-6,14-16H,7-13H2,1-2H3,(H,20,21)/t14-,15+
• InChIKey: UOAQLSWXNIEPQN-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.481162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4610656
• LogD (pH = 7.4): 0.5830425
• Log P: 1.9155229
• Molar Refractivity: 96.2014 cm^3
• Polarizability: 39.060722 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.84
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 3