N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 852272
• Molecular Formular: C27H26F3N3O3
• Molecular Mass: 497.5088496
• Monoisotopic Mass: 497.19262637
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NCc4cc5c(OCO5)cc4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H26F3N3O3/c28-27(29,30)20-4-1-3-19(14-20)26(34)32-22-5-2-6-23(15-22)33-11-9-21(10-12-33)31-16-18-7-8-24-25(13-18)36-17-35-24/h1-8,13-15,21,31H,9-12,16-17H2,(H,32,34)
• InChIKey: NGUXUESBMGMFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-(3-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-(3-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}phenyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.153799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8698227
• LogD (pH = 7.4): 2.9832575
• Log P: 5.0424876
• Molar Refractivity: 132.5297 cm^3
• Polarizability: 48.968597 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.0
• LOG S: -6.66
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 6