4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase ID: 498509
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: C(=O)(N1CCC(CC1)(Cn1cncc1)O)Nc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CC1Oc2c(C1)cc(cc2)NC(=O)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H24N4O3/c1-14-10-15-11-16(2-3-17(15)26-14)21-18(24)23-7-4-19(25,5-8-23)12-22-9-6-20-13-22/h2-3,6,9,11,13-14,25H,4-5,7-8,10,12H2,1H3,(H,21,24)
• InChIKey: QMBQSVYVDYMQIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-hydroxy-4-(imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide
• Synonyms: 4-hydroxy-4-(1H-imidazol-1-ylmethyl)-N-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.809977
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.24204195
• LogD (pH = 7.4): 0.7065328
• Log P: 0.77231026
• Molar Refractivity: 99.1371 cm^3
• Polarizability: 37.18887 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.36
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 3