dimethyl({4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 318895
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: n1(c(nnc1CN(C)C)C1CN(c2nc3c(c(c2)C)cccc3)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)c1cc(C)c2c(n1)cccc2)C
• InChI: InChI=1S/C21H28N6/c1-15-12-19(22-18-10-6-5-9-17(15)18)27-11-7-8-16(13-27)21-24-23-20(26(21)4)14-25(2)3/h5-6,9-10,12,16H,7-8,11,13-14H2,1-4H3
• InChIKey: FDRQXGXJDHUMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: dimethyl({4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{4-methyl-5-[1-(4-methylquinolin-2-yl)piperidin-3-yl]-4H-1,2,4-triazol-3-yl}methanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.44
• LOG S: -2.08
• Polar Surface Area: 50.08 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8937874
• LogD (pH = 7.4): 2.9324663
• Log P: 3.0548153
• Molar Refractivity: 111.7829 cm^3
• Polarizability: 42.60179 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4