3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

• ChemBase ID: 864538
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: C1(=O)C(O)(CNCc2cn(nc2)C)CCCN1CCCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-23-15-18(14-22-23)13-21-16-20(26)10-6-12-24(19(20)25)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,14-15,21,26H,5-6,9-13,16H2,1H3
• InChIKey: HLWCMXACSJOACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• IUPAC Traditional name: 3-hydroxy-3-({[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• Synonyms: 3-hydroxy-3-({[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.451479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0510174
• LogD (pH = 7.4): 0.678005
• Log P: 1.5391601
• Molar Refractivity: 113.4215 cm^3
• Polarizability: 39.52846 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.82
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8