N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase ID: 602906
• Molecular Formular: C23H25F3N2O
• Molecular Mass: 402.4526096
• Monoisotopic Mass: 402.19189809
• SMILES: C(c1cc(C(=O)NCC2CN(C3Cc4c(C3)cccc4)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H25F3N2O/c24-23(25,26)20-9-3-8-19(11-20)22(29)27-14-16-5-4-10-28(15-16)21-12-17-6-1-2-7-18(17)13-21/h1-3,6-9,11,16,21H,4-5,10,12-15H2,(H,27,29)
• InChIKey: KENNJYJLVFGBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• Synonyms: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1796029
• LogD (pH = 7.4): 2.457206
• Log P: 4.567164
• Molar Refractivity: 108.5245 cm^3
• Polarizability: 40.199368 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -6.49
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4