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

• ChemBase ID: 401513
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)Nc2cc(c(cc2)C)C)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C20H30N6O/c1-14-8-9-17(11-15(14)2)21-20(27)26-10-6-7-16(12-26)19-23-22-18(25(19)5)13-24(3)4/h8-9,11,16H,6-7,10,12-13H2,1-5H3,(H,21,27)
• InChIKey: JAOPIDPJZIZOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799551
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0219449
• LogD (pH = 7.4): 2.0084105
• Log P: 2.0595975
• Molar Refractivity: 111.4938 cm^3
• Polarizability: 40.848026 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: 1.78
• LOG S: -3.42
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 4