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

• ChemBase ID: 728383
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(C(=O)Nc2ccccc2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc(n1C)Cn1cncc1)Nc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-24-17(13-25-11-9-20-14-25)22-23-18(24)15-6-5-10-26(12-15)19(27)21-16-7-3-2-4-8-16/h2-4,7-9,11,14-15H,5-6,10,12-13H2,1H3,(H,21,27)
• InChIKey: NIMHKVBAZNOMAQ-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-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide
• Synonyms: 3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420522
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3955661
• LogD (pH = 7.4): 0.86032736
• Log P: 0.92103714
• Molar Refractivity: 105.3328 cm^3
• Polarizability: 38.45596 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: 0.58
• LOG S: -2.36
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4