4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 820750
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2c(ccc(c2)C)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)Nc1cc(C)ccc1C)C
• InChI: InChI=1S/C20H30N6O/c1-14-6-7-15(2)17(12-14)21-20(27)26-10-8-16(9-11-26)19-23-22-18(25(19)5)13-24(3)4/h6-7,12,16H,8-11,13H2,1-5H3,(H,21,27)
• InChIKey: DMHGRYQNNVZBEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}-N-(2,5-dimethylphenyl)piperidine-1-carboxamide
• Synonyms: 4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}-N-(2,5-dimethylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.605041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8647973
• LogD (pH = 7.4): 1.8523505
• Log P: 1.9036901
• Molar Refractivity: 111.6478 cm^3
• Polarizability: 40.848812 Å^3
• Polar Surface Area: 66.29 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: 1.73
• LOG S: -3.38
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4