3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

• ChemBase ID: 502823
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Nc2c(C)cccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Nc1ccccc1C
• InChI: InChI=1S/C20H25N7O/c1-15-6-3-4-8-17(15)22-20(28)27-10-5-7-16(12-27)19-24-23-18(25(19)2)13-26-11-9-21-14-26/h3-4,6,8-9,11,14,16H,5,7,10,12-13H2,1-2H3,(H,22,28)
• InChIKey: VYTLAIGFZNDANR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methylphenyl)piperidine-1-carboxamide
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methylphenyl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.604787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9089875
• LogD (pH = 7.4): 1.3737489
• Log P: 1.4344585
• Molar Refractivity: 110.374 cm^3
• Polarizability: 40.218067 Å^3
• Polar Surface Area: 80.87 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: 1.04
• LOG S: -2.85
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4