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

• ChemBase ID: 659252
• Molecular Formular: C19H27N7
• Molecular Mass: 353.46458
• Monoisotopic Mass: 353.2327939
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCC(NCc2n(cnn2)CCC)CC1
• Canonical SMILES: CCCn1cnnc1CNC1CCN(CC1)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C19H27N7/c1-4-7-26-13-22-24-18(26)12-21-16-5-8-25(9-6-16)19-17(11-20)14(2)10-15(3)23-19/h10,13,16,21H,4-9,12H2,1-3H3
• InChIKey: JGXZVPYEVZGXFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.83848864
• LogD (pH = 7.4): 0.90896124
• Log P: 1.424445
• Molar Refractivity: 105.4338 cm^3
• Polarizability: 38.7511 Å^3
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -2.71
• Polar Surface Area: 82.66 Å^2
• Rotatable Bonds: 6