2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide

• ChemBase ID: 565201
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: c1(c(c2cc(C(N3CCCC3)C)ccc2)cccc1)C(=O)N
• Canonical SMILES: CC(c1cccc(c1)c1ccccc1C(=O)N)N1CCCC1
• InChI: InChI=1S/C19H22N2O/c1-14(21-11-4-5-12-21)15-7-6-8-16(13-15)17-9-2-3-10-18(17)19(20)22/h2-3,6-10,13-14H,4-5,11-12H2,1H3,(H2,20,22)
• InChIKey: GCKOOXVSCIRDLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide
• IUPAC Traditional name: 2-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}benzamide
• Synonyms: 3'-(1-pyrrolidin-1-ylethyl)biphenyl-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.041102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19426182
• LogD (pH = 7.4): 0.9185631
• Log P: 3.2348807
• Molar Refractivity: 90.7751 cm^3
• Polarizability: 36.029137 Å^3
• Polar Surface Area: 46.33 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: 2.86
• LOG S: -3.79
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4