2-chloro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-(trifluoromethyl)benzamide

• ChemBase ID: 610140
• Molecular Formular: C21H22ClF3N2O2
• Molecular Mass: 426.8597896
• Monoisotopic Mass: 426.13219029
• SMILES: c1(C(=O)NC2CN(Cc3cc(OC)ccc3)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C21H22ClF3N2O2/c1-29-17-6-2-4-14(10-17)12-27-9-3-5-16(13-27)26-20(28)18-11-15(21(23,24)25)7-8-19(18)22/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,26,28)
• InChIKey: MVGVQFVGLGYLNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-5-(trifluoromethyl)benzamide
• Synonyms: 2-chloro-N-[1-(3-methoxybenzyl)-3-piperidinyl]-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -5.38

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.343045
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5808053
• LogD (pH = 7.4): 4.2215934
• Log P: 4.5804663
• Molar Refractivity: 107.1177 cm^3
• Polarizability: 40.07329 Å^3
• Polar Surface Area: 41.57 Å^2