N-(2-methylpropyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 847863
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)COc2ccccc2)CC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCN(CC1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C20H27N5O3/c1-15(2)12-21-20(27)18-13-25(23-22-18)16-8-10-24(11-9-16)19(26)14-28-17-6-4-3-5-7-17/h3-7,13,15-16H,8-12,14H2,1-2H3,(H,21,27)
• InChIKey: VOZMYPREPAIUEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methylpropyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(2-methylpropyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-isobutyl-1-[1-(phenoxyacetyl)-4-piperidinyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.721989
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4953036
• LogD (pH = 7.4): 1.4952856
• Log P: 1.495304
• Molar Refractivity: 116.3501 cm^3
• Polarizability: 40.14527 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.6
• LOG S: -4.32
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6