2-(4-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 826541
• Molecular Formular: C21H24N6
• Molecular Mass: 360.45546
• Monoisotopic Mass: 360.2062448
• SMILES: n1c([nH]c2c1ccc(c2C)C)CNC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C21H24N6/c1-14-5-6-18-20(15(14)2)26-19(25-18)13-24-17-7-10-27(11-8-17)21-16(12-22)4-3-9-23-21/h3-6,9,17,24H,7-8,10-11,13H2,1-2H3,(H,25,26)
• InChIKey: TXOIGEMTEWKGEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{[(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)methyl]amino}piperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-{[(6,7-dimethyl-1H-benzimidazol-2-yl)methyl]amino}piperidin-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38045096
• LogD (pH = 7.4): 2.0840528
• Log P: 3.0686698
• Molar Refractivity: 107.4537 cm^3
• Polarizability: 41.707573 Å^3
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.74
• LOG S: -3.42
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 4