5-ethyl-5-[1-(3-hydroxybutyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 402186
• Molecular Formular: C23H35N3O4
• Molecular Mass: 417.5417
• Monoisotopic Mass: 417.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CCC(O)C)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)CCC(O)C
• InChI: InChI=1S/C23H35N3O4/c1-4-23(19-11-14-25(15-12-19)13-9-17(2)27)21(28)26(22(29)24-23)16-10-18-5-7-20(30-3)8-6-18/h5-8,17,19,27H,4,9-16H2,1-3H3,(H,24,29)
• InChIKey: PPLFQCAIZUTYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-5-[1-(3-hydroxybutyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-ethyl-5-[1-(3-hydroxybutyl)piperidin-4-yl]-3-[2-(4-methoxyphenyl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-ethyl-5-[1-(3-hydroxybutyl)-4-piperidinyl]-3-[2-(4-methoxyphenyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.568006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1297891
• LogD (pH = 7.4): 0.46462184
• Log P: 2.0700028
• Molar Refractivity: 116.6018 cm^3
• Polarizability: 45.423668 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.24
• LOG S: -3.94
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 7