N'-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanediamide

• ChemBase ID: 326362
• Molecular Formular: C16H22FN3O2
• Molecular Mass: 307.3631832
• Monoisotopic Mass: 307.16960518
• SMILES: N1(CC(CNC(=O)CCC(=O)Nc2cc(F)ccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C16H22FN3O2/c1-20-8-7-12(11-20)10-18-15(21)5-6-16(22)19-14-4-2-3-13(17)9-14/h2-4,9,12H,5-8,10-11H2,1H3,(H,18,21)(H,19,22)
• InChIKey: JBESYFLIXSVKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]butanediamide
• IUPAC Traditional name: N'-(3-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]succinamide
• Synonyms: N-(3-fluorophenyl)-N'-[(1-methylpyrrolidin-3-yl)methyl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.610898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.54738
• LogD (pH = 7.4): -0.97988445
• Log P: 0.67964923
• Molar Refractivity: 84.3189 cm^3
• Polarizability: 31.633972 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6