5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase ID: 855915
• Molecular Formular: C26H32N4O3S
• Molecular Mass: 480.62228
• Monoisotopic Mass: 480.2195119
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)/C=C/c2sccc2)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)/C=C/c1cccs1)C
• InChI: InChI=1S/C26H32N4O3S/c1-19(2)10-13-26(24(32)30(25(33)28-26)18-21-6-3-4-14-27-21)20-11-15-29(16-12-20)23(31)9-8-22-7-5-17-34-22/h3-9,14,17,19-20H,10-13,15-16,18H2,1-2H3,(H,28,33)/b9-8+
• InChIKey: VBHBRUGCVKJBSB-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC Traditional name: 5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• Synonyms: 5-(3-methylbutyl)-3-(2-pyridinylmethyl)-5-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.375972
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.674658
• LogD (pH = 7.4): 3.6914787
• Log P: 3.6917439
• Molar Refractivity: 132.4559 cm^3
• Polarizability: 50.99682 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -7.08
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7