3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}pyridine

• ChemBase ID: 552842
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: N1(Cc2c(cc3c(c2)OCO3)Cl)CC(C1)c1cnccc1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CC(C1)c1cccnc1
• InChI: InChI=1S/C16H15ClN2O2/c17-14-5-16-15(20-10-21-16)4-12(14)7-19-8-13(9-19)11-2-1-3-18-6-11/h1-6,13H,7-10H2
• InChIKey: HUEJJTIMIUXJAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}pyridine
• IUPAC Traditional name: 3-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}pyridine
• Synonyms: 3-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]azetidin-3-yl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0546588
• LogD (pH = 7.4): 2.3196225
• Log P: 2.4258106
• Molar Refractivity: 80.4233 cm^3
• Polarizability: 31.442768 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -1.12
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 3