5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase ID: 402698
• Molecular Formular: C26H29ClN4O4
• Molecular Mass: 496.98586
• Monoisotopic Mass: 496.18773311
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2cc(Cl)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1
• InChI: InChI=1S/C26H29ClN4O4/c27-21-6-1-4-18(14-21)15-23(32)30-11-8-19(9-12-30)26(20-5-2-10-28-16-20)24(33)31(25(34)29-26)17-22-7-3-13-35-22/h1-2,4-6,10,14,16,19,22H,3,7-9,11-13,15,17H2,(H,29,34)
• InChIKey: VSYAGBYEKIKPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[2-(3-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(3-chlorophenyl)acetyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.705058
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0821807
• LogD (pH = 7.4): 2.1384497
• Log P: 2.1394453
• Molar Refractivity: 130.4302 cm^3
• Polarizability: 50.68983 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -6.04
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 6