N-(2-phenylphenyl)-3-(pyridin-4-yl)azetidine-1-carboxamide

• ChemBase ID: 741495
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)CC(C1)c1ccncc1
• Canonical SMILES: O=C(N1CC(C1)c1ccncc1)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C21H19N3O/c25-21(24-14-18(15-24)16-10-12-22-13-11-16)23-20-9-5-4-8-19(20)17-6-2-1-3-7-17/h1-13,18H,14-15H2,(H,23,25)
• InChIKey: NGOZCBMOUGLRMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylphenyl)-3-(pyridin-4-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2-phenylphenyl)-3-(pyridin-4-yl)azetidine-1-carboxamide
• Synonyms: N-2-biphenylyl-3-(4-pyridinyl)-1-azetidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.777016
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1415489
• LogD (pH = 7.4): 3.2541747
• Log P: 3.255878
• Molar Refractivity: 99.7782 cm^3
• Polarizability: 38.994247 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.7
• LOG S: -2.61
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3