2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 697157
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(nccc1)c1cc(CN(C(=O)CN2CC(O)CCC2)C)ccc1
• Canonical SMILES: OC1CCCN(C1)CC(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C18H24N4O2/c1-20(18(24)14-21-9-3-7-17(23)13-21)12-15-5-2-6-16(11-15)22-10-4-8-19-22/h2,4-6,8,10-11,17,23H,3,7,9,12-14H2,1H3
• InChIKey: NYULKJFPSJELJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(3-hydroxy-1-piperidinyl)-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.885614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0812085
• LogD (pH = 7.4): 0.5494318
• Log P: 0.89431643
• Molar Refractivity: 94.1661 cm^3
• Polarizability: 36.599804 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -2.13
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 5