5-[(2-chlorophenyl)methyl]-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione

• ChemBase ID: 559317
• Molecular Formular: C24H34ClN3O4
• Molecular Mass: 463.99746
• Monoisotopic Mass: 463.22378426
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)CC(C)(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C24H34ClN3O4/c1-23(2,3)16-20(29)27-11-9-18(10-12-27)24(15-17-7-5-6-8-19(17)25)21(30)28(13-14-32-4)22(31)26-24/h5-8,18H,9-16H2,1-4H3,(H,26,31)
• InChIKey: ZZZBBMSVHRMQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chlorophenyl)methyl]-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[(2-chlorophenyl)methyl]-5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
• Synonyms: 5-(2-chlorobenzyl)-5-[1-(3,3-dimethylbutanoyl)-4-piperidinyl]-3-(2-methoxyethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.998734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0780435
• LogD (pH = 7.4): 3.0779371
• Log P: 3.0780454
• Molar Refractivity: 123.6606 cm^3
• Polarizability: 48.244507 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -5.09
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7