2-(4-{[2-methyl-1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)pyridine-4-carbonitrile

• ChemBase ID: 624761
• Molecular Formular: C23H28N6
• Molecular Mass: 388.50862
• Monoisotopic Mass: 388.23754493
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(NC1CCN(c2nccc(C#N)c2)CC1)C(C)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)NC(c1nc2c([nH]1)ccc(c2)C)C(C)C
• InChI: InChI=1S/C23H28N6/c1-15(2)22(23-27-19-5-4-16(3)12-20(19)28-23)26-18-7-10-29(11-8-18)21-13-17(14-24)6-9-25-21/h4-6,9,12-13,15,18,22,26H,7-8,10-11H2,1-3H3,(H,27,28)
• InChIKey: DDZSARQFDHRSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.670508
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0748655
• LogD (pH = 7.4): 2.664263
• Log P: 4.011508
• Molar Refractivity: 115.902 cm^3
• Polarizability: 45.4764 Å^3
• Polar Surface Area: 80.63 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: 3.46
• LOG S: -4.24
• Polar Surface Area: 80.63 Å^2
• Rotatable Bonds: 5