5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase ID: 503011
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C/C=C/c1ccco1)c1ccccn1
• InChI: InChI=1S/C20H22N4O3/c25-18-20(23-19(26)22-18,17-7-1-2-10-21-17)15-8-12-24(13-9-15)11-3-5-16-6-4-14-27-16/h1-7,10,14-15H,8-9,11-13H2,(H2,22,23,25,26)/b5-3+
• InChIKey: MZYRHDDQUUWJDV-HWKANZROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(pyridin-2-yl)imidazolidine-2,4-dione
• Synonyms: 5-{1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-4-yl}-5-pyridin-2-ylimidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.731864
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5092025
• LogD (pH = 7.4): 1.1766206
• Log P: 1.6123871
• Molar Refractivity: 100.431 cm^3
• Polarizability: 38.477863 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -3.54
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 5