5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 440304
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc(ccc2)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1cccc(c1)C)C
• InChI: InChI=1S/C27H34N4O3/c1-19(2)10-13-27(25(33)31(26(34)29-27)18-23-9-4-5-14-28-23)22-11-15-30(16-12-22)24(32)21-8-6-7-20(3)17-21/h4-9,14,17,19,22H,10-13,15-16,18H2,1-3H3,(H,29,34)
• InChIKey: FFVCNFOJKOKLFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC Traditional name: 5-[1-(3-methylbenzoyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• Synonyms: 5-[1-(3-methylbenzoyl)-4-piperidinyl]-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.28342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7699409
• LogD (pH = 7.4): 3.7867503
• Log P: 3.7870262
• Molar Refractivity: 130.8615 cm^3
• Polarizability: 50.362556 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -6.88
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6