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

• ChemBase ID: 473139
• Molecular Formular: C27H32ClN3O4
• Molecular Mass: 498.01368
• Monoisotopic Mass: 497.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C27H32ClN3O4/c1-18-8-9-20(16-19(18)2)24(32)30-12-10-22(11-13-30)27(17-21-6-4-5-7-23(21)28)25(33)31(14-15-35-3)26(34)29-27/h4-9,16,22H,10-15,17H2,1-3H3,(H,29,34)
• InChIKey: PSNDUUWSWPJRSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.711094
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2268887
• LogD (pH = 7.4): 4.226682
• Log P: 4.2268915
• Molar Refractivity: 136.1619 cm^3
• Polarizability: 51.928577 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: 2.64
• LOG S: -6.24
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6