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

• ChemBase ID: 488365
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C/C(=C/C)/C)CC1)CC1OCCC1
• Canonical SMILES: C/C=C(/CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)\C
• InChI: InChI=1S/C23H32N4O3/c1-3-17(2)15-26-12-9-18(10-13-26)23(20-8-4-5-11-24-20)21(28)27(22(29)25-23)16-19-7-6-14-30-19/h3-5,8,11,18-19H,6-7,9-10,12-16H2,1-2H3,(H,25,29)/b17-3+
• InChIKey: MFXMSMAHIGEVND-IJUHEHPCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.874654
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.698244
• LogD (pH = 7.4): 1.04709
• Log P: 2.221263
• Molar Refractivity: 115.3785 cm^3
• Polarizability: 44.787945 Å^3
• Polar Surface Area: 74.77 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: 1.29
• LOG S: -4.43
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6