2-(1-{1-[4-(propan-2-yloxy)phenyl]cyclopentanecarbonyl}azetidin-3-yl)pyridine

• ChemBase ID: 501749
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1(C(=O)C2(c3ccc(OC(C)C)cc3)CCCC2)CC(C1)c1ncccc1
• Canonical SMILES: CC(Oc1ccc(cc1)C1(CCCC1)C(=O)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C23H28N2O2/c1-17(2)27-20-10-8-19(9-11-20)23(12-4-5-13-23)22(26)25-15-18(16-25)21-7-3-6-14-24-21/h3,6-11,14,17-18H,4-5,12-13,15-16H2,1-2H3
• InChIKey: QKIQXGAIWSDAQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[4-(propan-2-yloxy)phenyl]cyclopentanecarbonyl}azetidin-3-yl)pyridine
• IUPAC Traditional name: 2-{1-[1-(4-isopropoxyphenyl)cyclopentanecarbonyl]azetidin-3-yl}pyridine
• Synonyms: 2-(1-{[1-(4-isopropoxyphenyl)cyclopentyl]carbonyl}-3-azetidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9646306
• LogD (pH = 7.4): 3.9971726
• Log P: 3.9976048
• Molar Refractivity: 105.8079 cm^3
• Polarizability: 41.549774 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.67
• LOG S: -3.69
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5