3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 542231
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(cn(nc1)C)NC(=O)c1cc(CN2CC(O)CCC2)ccc1
• Canonical SMILES: OC1CCCN(C1)Cc1cccc(c1)C(=O)Nc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O2/c1-20-11-15(9-18-20)19-17(23)14-5-2-4-13(8-14)10-21-7-3-6-16(22)12-21/h2,4-5,8-9,11,16,22H,3,6-7,10,12H2,1H3,(H,19,23)
• InChIKey: OATVFKXWNSSGRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methylpyrazol-4-yl)benzamide
• Synonyms: 3-[(3-hydroxypiperidin-1-yl)methyl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.306596
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0976027
• LogD (pH = 7.4): 0.640094
• Log P: 1.20985
• Molar Refractivity: 102.5411 cm^3
• Polarizability: 33.97149 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.15
• LOG S: -2.93
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4