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

• ChemBase ID: 680641
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1nc(c[nH]1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C21H30N4O2/c1-17-14-22-19(23-17)15-24(2)16-21(27)11-7-13-25(20(21)26)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,14,27H,6-7,10-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: XFBKSZXAFCESPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.430914
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06365897
• LogD (pH = 7.4): 1.421876
• Log P: 1.5804147
• Molar Refractivity: 106.6861 cm^3
• Polarizability: 41.38246 Å^3
• Polar Surface Area: 72.46 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: 2.04
• LOG S: -3.64
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 8