1-(3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one

• ChemBase ID: 544943
• Molecular Formular: C25H26F3N5O3
• Molecular Mass: 501.5008496
• Monoisotopic Mass: 501.19877438
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(N4C(=O)NCC4)ccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)N1CCNC1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H26F3N5O3/c1-36-15-22-30-20-14-17(25(26,27)28)5-6-21(20)33(22)18-7-10-31(11-8-18)23(34)16-3-2-4-19(13-16)32-12-9-29-24(32)35/h2-6,13-14,18H,7-12,15H2,1H3,(H,29,35)
• InChIKey: UWZUEMMHKAMWHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)imidazolidin-2-one
• Synonyms: 1-[3-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)phenyl]-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2088368
• LogD (pH = 7.4): 2.237845
• Log P: 2.2382286
• Molar Refractivity: 126.7091 cm^3
• Polarizability: 48.10655 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -7.83
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4