4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide

• ChemBase ID: 488529
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(nnn(c1)C1CCN(C(=O)NCc2cc(OC)ccc2)CC1)C(O)(C)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C19H27N5O3/c1-19(2,26)17-13-24(22-21-17)15-7-9-23(10-8-15)18(25)20-12-14-5-4-6-16(11-14)27-3/h4-6,11,13,15,26H,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: FNSWNOYYEQUKGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4-[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]-N-[(3-methoxyphenyl)methyl]piperidine-1-carboxamide
• Synonyms: 4-[4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-1-yl]-N-(3-methoxybenzyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625529
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0465143
• LogD (pH = 7.4): 1.0465149
• Log P: 1.0465151
• Molar Refractivity: 113.1908 cm^3
• Polarizability: 39.044994 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.2
• LOG S: -3.41
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 5