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

• ChemBase ID: 369365
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: n1(c(nnc1C1CCN(C(=O)Nc2ccccc2)CC1)CN(C)C)C1CC1
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H28N6O/c1-24(2)14-18-22-23-19(26(18)17-8-9-17)15-10-12-25(13-11-15)20(27)21-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,21,27)
• InChIKey: UBAVAJIUFSXPKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.27526 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.424592
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3128196
• LogD (pH = 7.4): 1.2922062
• Log P: 1.3424119
• Molar Refractivity: 108.7766 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.79
• LOG S: -2.56