5-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase ID: 526180
• Molecular Formular: C26H32ClN5O3
• Molecular Mass: 498.01698
• Monoisotopic Mass: 497.21936759
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(C(=O)c2cc(ncc2)Cl)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)NC(C1=O)(CCc1ccccc1)C1CCN(CC1)C(=O)c1ccnc(c1)Cl)C
• InChI: InChI=1S/C26H32ClN5O3/c1-30(2)16-17-32-24(34)26(29-25(32)35,12-8-19-6-4-3-5-7-19)21-10-14-31(15-11-21)23(33)20-9-13-28-22(27)18-20/h3-7,9,13,18,21H,8,10-12,14-17H2,1-2H3,(H,29,35)
• InChIKey: XRORYAGROHUJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(2-chloropyridine-4-carbonyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(2-chloroisonicotinoyl)-4-piperidinyl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.072331
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.181062
• LogD (pH = 7.4): 1.5660224
• Log P: 2.7127423
• Molar Refractivity: 136.5605 cm^3
• Polarizability: 52.083847 Å^3
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.37
• LOG S: -6.01
• Polar Surface Area: 85.85 Å^2
• Rotatable Bonds: 7