5-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase ID: 421536
• Molecular Formular: C27H35N3O4S
• Molecular Mass: 497.6495
• Monoisotopic Mass: 497.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2c(OC)cccc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C27H35N3O4S/c1-3-15-27(25(32)30(26(33)28-27)18-14-22-8-6-19-35-22)21-12-16-29(17-13-21)24(31)11-10-20-7-4-5-9-23(20)34-2/h4-9,19,21H,3,10-18H2,1-2H3,(H,28,33)
• InChIKey: UEUMSIHHNJNOGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}-5-propyl-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• Synonyms: 5-{1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinyl}-5-propyl-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.430574
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1468225
• LogD (pH = 7.4): 4.146783
• Log P: 4.146823
• Molar Refractivity: 136.2207 cm^3
• Polarizability: 52.744373 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -6.7
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7