2-(3-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase ID: 742518
• Molecular Formular: C22H28N4
• Molecular Mass: 348.48452
• Monoisotopic Mass: 348.23139692
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(Cc2cc(ccc2)CCN)CC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C22H28N4/c1-16-4-2-7-20-21(16)25-22(24-20)19-9-12-26(13-10-19)15-18-6-3-5-17(14-18)8-11-23/h2-7,14,19H,8-13,15,23H2,1H3,(H,24,25)
• InChIKey: WRSZIWMLFBPUEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC Traditional name: 2-(3-{[4-(4-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}phenyl)ethanamine
• Synonyms: 2-(3-{[4-(4-methyl-1H-benzimidazol-2-yl)-1-piperidinyl]methyl}phenyl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867045
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3813944
• LogD (pH = 7.4): -0.6462624
• Log P: 3.5215187
• Molar Refractivity: 108.0177 cm^3
• Polarizability: 43.000328 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -3.51
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5