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

• ChemBase ID: 681051
• Molecular Formular: C26H27F3N4O3
• Molecular Mass: 500.5127896
• Monoisotopic Mass: 500.2035254
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(N4C(=O)CCC4)ccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1cccc(c1)N1CCCC1=O)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O3/c1-36-16-23-30-21-15-18(26(27,28)29)7-8-22(21)33(23)19-9-12-31(13-10-19)25(35)17-4-2-5-20(14-17)32-11-3-6-24(32)34/h2,4-5,7-8,14-15,19H,3,6,9-13,16H2,1H3
• InChIKey: NRSZOHPSARDYKT-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)pyrrolidin-2-one
• IUPAC Traditional name: 1-(3-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidine-1-carbonyl}phenyl)pyrrolidin-2-one
• Synonyms: 1-[3-({4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}carbonyl)phenyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.7462423
• Log P: 2.7466261
• Molar Refractivity: 128.0 cm^3
• Polarizability: 48.774834 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7172341

供应商提供(Chembridge)

• Log P: 2.99
• LOG S: -6.54
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 0