2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-fluorobenzamide

• ChemBase ID: 377636
• Molecular Formular: C21H22ClFN2O
• Molecular Mass: 372.8635832
• Monoisotopic Mass: 372.14046923
• SMILES: c1(C(=O)NC2CN(C3Cc4c(C3)cccc4)CCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H22ClFN2O/c22-20-12-16(23)7-8-19(20)21(26)24-17-6-3-9-25(13-17)18-10-14-4-1-2-5-15(14)11-18/h1-2,4-5,7-8,12,17-18H,3,6,9-11,13H2,(H,24,26)
• InChIKey: XZUCHPAUQCAKQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-fluorobenzamide
• IUPAC Traditional name: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-fluorobenzamide
• Synonyms: 2-chloro-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.548723
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5154884
• LogD (pH = 7.4): 3.266639
• Log P: 4.391308
• Molar Refractivity: 102.632 cm^3
• Polarizability: 38.94746 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.9
• LOG S: -5.52
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3