1-{3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}ethan-1-one

• ChemBase ID: 399098
• Molecular Formular: C19H21NO
• Molecular Mass: 279.37614
• Monoisotopic Mass: 279.1623143
• SMILES: c1c(C(=O)C)cccc1c1ccc(CN2CCCC2)cc1
• Canonical SMILES: CC(=O)c1cccc(c1)c1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C19H21NO/c1-15(21)18-5-4-6-19(13-18)17-9-7-16(8-10-17)14-20-11-2-3-12-20/h4-10,13H,2-3,11-12,14H2,1H3
• InChIKey: OKOCCNYAIDMKRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl}ethanone
• Synonyms: 1-[4'-(pyrrolidin-1-ylmethyl)biphenyl-3-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.035423
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.35672325
• LogD (pH = 7.4): 1.9779567
• Log P: 3.525313
• Molar Refractivity: 87.6807 cm^3
• Polarizability: 35.133163 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.94
• LOG S: -3.59
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4