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

• ChemBase ID: 344057
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C1(=O)N(Cc2ccc(cc2)C(C)C)CCCC1(O)CNCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNCC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H32N4O2/c1-4-25-13-11-24-20(25)14-23-16-22(28)10-5-12-26(21(22)27)15-18-6-8-19(9-7-18)17(2)3/h6-9,11,13,17,23,28H,4-5,10,12,14-16H2,1-3H3
• InChIKey: XXECLWZFSCSPKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC Traditional name: 3-({[(1-ethylimidazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• Synonyms: 3-({[(1-ethyl-1H-imidazol-2-yl)methyl]amino}methyl)-3-hydroxy-1-(4-isopropylbenzyl)piperidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.449399
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6384884
• LogD (pH = 7.4): 1.9788225
• Log P: 2.1582599
• Molar Refractivity: 111.28 cm^3
• Polarizability: 43.137802 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: 2.28
• LOG S: -3.95
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 8