3-(but-2-yn-1-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase ID: 479015
• Molecular Formular: C28H32N4O4
• Molecular Mass: 488.57808
• Monoisotopic Mass: 488.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)CCCc1ccccc1)CC#CC
• Canonical SMILES: CC#CCN1C(=O)NC(C1=O)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1cccnc1OC
• InChI: InChI=1S/C28H32N4O4/c1-3-4-18-32-26(34)28(30-27(32)35,16-8-12-21-10-6-5-7-11-21)22-14-19-31(20-15-22)25(33)23-13-9-17-29-24(23)36-2/h5-7,9-11,13,17,22H,8,12,14-16,18-20H2,1-2H3,(H,30,35)
• InChIKey: UNOBTTAIKFOAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(but-2-yn-1-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 3-(but-2-yn-1-yl)-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• Synonyms: 3-(2-butyn-1-yl)-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.075995
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.815679
• LogD (pH = 7.4): 3.8156528
• Log P: 3.8157442
• Molar Refractivity: 137.134 cm^3
• Polarizability: 51.809097 Å^3
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.82
• LOG S: -6.69
• Polar Surface Area: 91.84 Å^2
• Rotatable Bonds: 8