3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 470470
• Molecular Formular: C28H37FN4O3
• Molecular Mass: 496.6167832
• Monoisotopic Mass: 496.28496928
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(OC)ccc2)CC1)Cc1ccc(F)cc1)CCCN(C)C
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CCCN(C)C
• InChI: InChI=1S/C28H37FN4O3/c1-31(2)14-5-15-33-26(34)28(30-27(33)35,19-21-8-10-24(29)11-9-21)23-12-16-32(17-13-23)20-22-6-4-7-25(18-22)36-3/h4,6-11,18,23H,5,12-17,19-20H2,1-3H3,(H,30,35)
• InChIKey: VPQVGTCWFQVONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-[3-(dimethylamino)propyl]-5-[(4-fluorophenyl)methyl]-5-{1-[(3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 3-[3-(dimethylamino)propyl]-5-(4-fluorobenzyl)-5-[1-(3-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.969533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.804608
• LogD (pH = 7.4): 0.38643667
• Log P: 3.2108178
• Molar Refractivity: 139.4662 cm^3
• Polarizability: 53.729053 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.15
• LOG S: -3.42
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8