5-(3-methylbutyl)-5-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase ID: 324279
• Molecular Formular: C27H34N4O3S
• Molecular Mass: 494.64886
• Monoisotopic Mass: 494.23516197
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(SC)cccc2)CC1)Cc1ncccc1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)Cc1ccccn1
• InChI: InChI=1S/C27H34N4O3S/c1-19(2)11-14-27(25(33)31(26(34)29-27)18-21-8-6-7-15-28-21)20-12-16-30(17-13-20)24(32)22-9-4-5-10-23(22)35-3/h4-10,15,19-20H,11-14,16-18H2,1-3H3,(H,29,34)
• InChIKey: MKNIWVQIYWYDOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.178966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8847365
• LogD (pH = 7.4): 3.901531
• Log P: 3.9018219
• Molar Refractivity: 138.5792 cm^3
• Polarizability: 53.488827 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: 3.36
• LOG S: -6.95
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 6