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

• ChemBase ID: 452781
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: C1(=O)C(O)(CNCc2cn(nc2)Cc2ccccc2)CCCN1C
• Canonical SMILES: CN1CCCC(C1=O)(O)CNCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H24N4O2/c1-21-9-5-8-18(24,17(21)23)14-19-10-16-11-20-22(13-16)12-15-6-3-2-4-7-15/h2-4,6-7,11,13,19,24H,5,8-10,12,14H2,1H3
• InChIKey: NBJJPCVMNMDBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-methylpiperidin-2-one
• IUPAC Traditional name: 3-({[(1-benzylpyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-methylpiperidin-2-one
• Synonyms: 3-({[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}methyl)-3-hydroxy-1-methyl-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.452618
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7802294
• LogD (pH = 7.4): -0.05078615
• Log P: 0.8059303
• Molar Refractivity: 104.0655 cm^3
• Polarizability: 35.845676 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.39
• LOG S: -3.06
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6