1-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase ID: 488090
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3ncccc3)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-18-13-24(20(27)22-18)15-9-7-14(8-10-15)19(26)23-12-4-2-6-17(23)16-5-1-3-11-21-16/h1,3,5,7-11,17H,2,4,6,12-13H2,(H,22,25,27)
• InChIKey: VZOZSOSXJMYOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 1-{4-[2-(pyridin-2-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• Synonyms: 1-(4-{[2-(2-pyridinyl)-1-piperidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.064496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3656211
• LogD (pH = 7.4): 1.3706228
• Log P: 1.3800014
• Molar Refractivity: 98.413 cm^3
• Polarizability: 37.557213 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.1
• LOG S: -1.78
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 3