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

• ChemBase ID: 551083
• Molecular Formular: C24H25F3N4O3
• Molecular Mass: 474.4755096
• Monoisotopic Mass: 474.18787534
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3ccc(NC(=O)C)cc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H25F3N4O3/c1-15(32)28-18-6-3-16(4-7-18)23(33)30-11-9-19(10-12-30)31-21-8-5-17(24(25,26)27)13-20(21)29-22(31)14-34-2/h3-8,13,19H,9-12,14H2,1-2H3,(H,28,32)
• InChIKey: HKEKBAVULLRQJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.757162
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6261652
• LogD (pH = 7.4): 2.655173
• Log P: 2.655557
• Molar Refractivity: 121.9888 cm^3
• Polarizability: 45.83204 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -6.95
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4