1-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 573794
• Molecular Formular: C21H25N3O2S
• Molecular Mass: 383.5071
• Monoisotopic Mass: 383.16674806
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C21H25N3O2S/c25-20(16-5-3-7-18(15-16)24-13-11-22-21(24)26)23-12-2-1-6-17(23)9-10-19-8-4-14-27-19/h3-5,7-8,14-15,17H,1-2,6,9-13H2,(H,22,26)
• InChIKey: UXVINPZZGJZHRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• Synonyms: 1-[3-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)phenyl]imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3723376
• LogD (pH = 7.4): 3.3723378
• Log P: 3.3723378
• Molar Refractivity: 107.3378 cm^3
• Polarizability: 40.702465 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.0
• LOG S: -3.7
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5