N-(3,4-dimethylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine

• ChemBase ID: 560841
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: n1(c2cc(C(=O)N3CC(Nc4cc(c(cc4)C)C)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N6O/c1-15-5-6-18(10-16(15)2)25-19-4-3-9-26(12-19)21(28)17-7-8-22-20(11-17)27-13-23-24-14-27/h5-8,10-11,13-14,19,25H,3-4,9,12H2,1-2H3
• InChIKey: PCVBKWJBCASEEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dimethylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine
• IUPAC Traditional name: N-(3,4-dimethylphenyl)-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine
• Synonyms: N-(3,4-dimethylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0677555
• LogD (pH = 7.4): 2.2153938
• Log P: 2.2176425
• Molar Refractivity: 122.8274 cm^3
• Polarizability: 40.54605 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.88
• LOG S: -2.7
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4