3-[({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 478668
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)OCc2cccnc2)cc2c1OCO2
• InChI: InChI=1S/C20H24N2O4/c1-23-18-9-16(10-19-20(18)26-14-25-19)12-22-7-4-17(5-8-22)24-13-15-3-2-6-21-11-15/h2-3,6,9-11,17H,4-5,7-8,12-14H2,1H3
• InChIKey: HIZITROVEJZQNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 3-[({1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 3-[({1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.48939204
• LogD (pH = 7.4): 1.2963394
• Log P: 1.8481916
• Molar Refractivity: 97.762 cm^3
• Polarizability: 38.382504 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: 2.52
• LOG S: -1.64
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6