4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 408482
• Molecular Formular: C15H20ClFN2O2
• Molecular Mass: 314.7829032
• Monoisotopic Mass: 314.11973379
• SMILES: C(=O)(c1cc(c(cc1)Cl)F)NCC1CN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(C1)CNC(=O)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H20ClFN2O2/c1-21-7-6-19-5-4-11(10-19)9-18-15(20)12-2-3-13(16)14(17)8-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,18,20)
• InChIKey: PTZLIPHJOAEPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 4-chloro-3-fluoro-N-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3204731
• LogD (pH = 7.4): 0.31332606
• Log P: 1.8317282
• Molar Refractivity: 81.6671 cm^3
• Polarizability: 31.007557 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.11
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5