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

• ChemBase ID: 425529
• Molecular Formular: C20H27N5O3
• Molecular Mass: 385.46008
• Monoisotopic Mass: 385.21138975
• SMILES: c1(nnn(c1)C1CN(C(=O)COc2ccccc2)CCC1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1nnn(c1)C1CCCN(C1)C(=O)COc1ccccc1)C
• InChI: InChI=1S/C20H27N5O3/c1-15(2)11-21-20(27)18-13-25(23-22-18)16-7-6-10-24(12-16)19(26)14-28-17-8-4-3-5-9-17/h3-5,8-9,13,15-16H,6-7,10-12,14H2,1-2H3,(H,21,27)
• InChIKey: MRXDPFXHQALEBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.719768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9527066
• LogD (pH = 7.4): 1.9526885
• Log P: 1.9527068
• Molar Refractivity: 116.1293 cm^3
• Polarizability: 40.14522 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: 2.75
• LOG S: -4.32
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6