5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 865887
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCNCC1)Cc1ccncc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccncc1)C1CCNCC1)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)3-8-19(16-6-11-21-12-7-16)17(24)23(18(25)22-19)13-15-4-9-20-10-5-15/h4-5,9-10,14,16,21H,3,6-8,11-13H2,1-2H3,(H,22,25)
• InChIKey: VVUNPPFOZQOHMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylbutyl)-5-(piperidin-4-yl)-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-5-piperidin-4-yl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.556956
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.602539
• LogD (pH = 7.4): -0.82475644
• Log P: 1.5647541
• Molar Refractivity: 96.1061 cm^3
• Polarizability: 37.696365 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -2.24
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6