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

• ChemBase ID: 675903
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCc1n(ccn1)CC
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1nccn1CC
• InChI: InChI=1S/C20H28N4O3/c1-3-23-11-9-22-18(23)13-21-15-20(26)8-5-10-24(19(20)25)14-16-6-4-7-17(12-16)27-2/h4,6-7,9,11-12,21,26H,3,5,8,10,13-15H2,1-2H3
• InChIKey: QAVZPDBQLYHZKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449399
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.764192
• LogD (pH = 7.4): 0.57614213
• Log P: 0.7555795
• Molar Refractivity: 103.5524 cm^3
• Polarizability: 40.21649 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.64
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8