1-methyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}imidazolidin-2-one

• ChemBase ID: 399836
• Molecular Formular: C17H23N3O2S
• Molecular Mass: 333.44842
• Monoisotopic Mass: 333.15109799
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H23N3O2S/c1-12-4-3-5-14(10-12)23-13-6-8-20(9-7-13)16(21)15-11-19(2)17(22)18-15/h3-5,10,13,15H,6-9,11H2,1-2H3,(H,18,22)
• InChIKey: DLGNSFPXVHVETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}imidazolidin-2-one
• IUPAC Traditional name: 1-methyl-4-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}imidazolidin-2-one
• Synonyms: 1-methyl-4-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.406901
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2099836
• LogD (pH = 7.4): 1.2099832
• Log P: 1.2099836
• Molar Refractivity: 92.7287 cm^3
• Polarizability: 35.65564 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.36
• LOG S: -3.65
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3