N-(2-methoxy-5-phenylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide

• ChemBase ID: 712082
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)Nc2cc(ccc2OC)c2ccccc2)CC(N2CCCCC2)C1
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CC(C1)N1CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-27-21-11-10-18(17-8-4-2-5-9-17)14-20(21)23-22(26)25-15-19(16-25)24-12-6-3-7-13-24/h2,4-5,8-11,14,19H,3,6-7,12-13,15-16H2,1H3,(H,23,26)
• InChIKey: RLRXALOPURZOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxy-5-phenylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2-methoxy-5-phenylphenyl)-3-(piperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-(4-methoxybiphenyl-3-yl)-3-piperidin-1-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.790382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3811529
• LogD (pH = 7.4): 3.0891352
• Log P: 3.5715697
• Molar Refractivity: 108.8528 cm^3
• Polarizability: 42.79153 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.28
• LOG S: -4.67
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4