N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-fluorobenzamide

• ChemBase ID: 346859
• Molecular Formular: C19H20ClFN2O
• Molecular Mass: 346.8263032
• Monoisotopic Mass: 346.12481917
• SMILES: C(=O)(NC1CN(Cc2ccc(Cl)cc2)CCC1)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)CN1CCCC(C1)NC(=O)c1cccc(c1)F
• InChI: InChI=1S/C19H20ClFN2O/c20-16-8-6-14(7-9-16)12-23-10-2-5-18(13-23)22-19(24)15-3-1-4-17(21)11-15/h1,3-4,6-9,11,18H,2,5,10,12-13H2,(H,22,24)
• InChIKey: WQACHWKSUMPYMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-fluorobenzamide
• IUPAC Traditional name: N-{1-[(4-chlorophenyl)methyl]piperidin-3-yl}-3-fluorobenzamide
• Synonyms: N-[1-(4-chlorobenzyl)-3-piperidinyl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.414184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4348571
• LogD (pH = 7.4): 3.8391511
• Log P: 4.002991
• Molar Refractivity: 94.8972 cm^3
• Polarizability: 36.12233 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.64
• LOG S: -4.65
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4