5-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase ID: 331757
• Molecular Formular: C25H37N3O5
• Molecular Mass: 459.57838
• Monoisotopic Mass: 459.2733213
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc(c(cc2)OC)OC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H37N3O5/c1-4-11-25(23(29)28(24(30)26-25)17-20-6-5-14-33-20)19-9-12-27(13-10-19)16-18-7-8-21(31-2)22(15-18)32-3/h7-8,15,19-20H,4-6,9-14,16-17H2,1-3H3,(H,26,30)
• InChIKey: DIIYROCBKQJSAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• Synonyms: 5-[1-(3,4-dimethoxybenzyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.405822
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.115686856
• LogD (pH = 7.4): 1.8887593
• Log P: 2.7003953
• Molar Refractivity: 125.5892 cm^3
• Polarizability: 49.139816 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.35
• LOG S: -4.03
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5