4-(3-fluorophenyl)-N-{[1-(propan-2-yl)pyrrolidin-2-yl]methyl}benzamide

• ChemBase ID: 446255
• Molecular Formular: C21H25FN2O
• Molecular Mass: 340.4344032
• Monoisotopic Mass: 340.19509165
• SMILES: N1(C(CNC(=O)c2ccc(c3cc(F)ccc3)cc2)CCC1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1ccc(cc1)C(=O)NCC1CCCN1C(C)C
• InChI: InChI=1S/C21H25FN2O/c1-15(2)24-12-4-7-20(24)14-23-21(25)17-10-8-16(9-11-17)18-5-3-6-19(22)13-18/h3,5-6,8-11,13,15,20H,4,7,12,14H2,1-2H3,(H,23,25)
• InChIKey: YKUIJNROPSCSOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)-N-{[1-(propan-2-yl)pyrrolidin-2-yl]methyl}benzamide
• IUPAC Traditional name: 4-(3-fluorophenyl)-N-[(1-isopropylpyrrolidin-2-yl)methyl]benzamide
• Synonyms: 3'-fluoro-N-[(1-isopropylpyrrolidin-2-yl)methyl]biphenyl-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872724
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9414935
• LogD (pH = 7.4): 2.5742657
• Log P: 4.0950813
• Molar Refractivity: 99.7834 cm^3
• Polarizability: 39.300125 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: 3.65
• LOG S: -4.8
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5