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

• ChemBase ID: 436965
• Molecular Formular: C25H32ClN3O4
• Molecular Mass: 473.99228
• Monoisotopic Mass: 473.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)C2CC=CCC2)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C25H32ClN3O4/c1-33-16-15-29-23(31)25(27-24(29)32,17-19-9-5-6-10-21(19)26)20-11-13-28(14-12-20)22(30)18-7-3-2-4-8-18/h2-3,5-6,9-10,18,20H,4,7-8,11-17H2,1H3,(H,27,32)
• InChIKey: WCONDSRARWENFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.913211
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0974522
• LogD (pH = 7.4): 3.0973234
• Log P: 3.097455
• Molar Refractivity: 127.7278 cm^3
• Polarizability: 49.114216 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -4.78
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6