5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 341030
• Molecular Formular: C24H32ClN3O2
• Molecular Mass: 429.98278
• Monoisotopic Mass: 429.21830496
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C/C(=C/C)/C)CC1)CC1CC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl)\C
• InChI: InChI=1S/C24H32ClN3O2/c1-3-17(2)15-27-12-10-20(11-13-27)24(14-19-6-4-5-7-21(19)25)22(29)28(23(30)26-24)16-18-8-9-18/h3-7,18,20H,8-16H2,1-2H3,(H,26,30)/b17-3+
• InChIKey: FOSCRJXDWAJDDK-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(2E)-2-methylbut-2-en-1-yl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-5-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.115056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2524418
• LogD (pH = 7.4): 2.9441483
• Log P: 4.307779
• Molar Refractivity: 121.1545 cm^3
• Polarizability: 46.857117 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.83
• LOG S: -5.19
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7