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

• ChemBase ID: 857837
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c12c(OCO2)cc(cc1OC)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)OCc2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C20H24N2O4/c1-23-18-9-15(10-19-20(18)26-14-25-19)11-22-8-4-6-17(12-22)24-13-16-5-2-3-7-21-16/h2-3,5,7,9-10,17H,4,6,8,11-14H2,1H3
• InChIKey: FXHSMSVCURWBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.34274977
• LogD (pH = 7.4): 2.0043683
• Log P: 2.3870664
• Molar Refractivity: 97.019 cm^3
• Polarizability: 38.38362 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.5
• LOG S: -1.63
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6