2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase ID: 704825
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)C(=O)c2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C20H22N2O4/c1-24-17-9-14(10-18-20(17)26-13-25-18)11-22-8-4-5-15(12-22)19(23)16-6-2-3-7-21-16/h2-3,6-7,9-10,15H,4-5,8,11-13H2,1H3
• InChIKey: QCJQQKGJMSIXIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC Traditional name: 2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidine-3-carbonyl}pyridine
• Synonyms: {1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383474
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.81189895
• LogD (pH = 7.4): 2.3120055
• Log P: 2.5316398
• Molar Refractivity: 96.3469 cm^3
• Polarizability: 37.75692 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.96
• LOG S: -3.3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 5