2-[({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

• ChemBase ID: 854601
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(cc2c(c1)OCO2)OC)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C20H24N2O4/c1-23-18-11-20-19(25-14-26-20)10-15(18)12-22-8-5-17(6-9-22)24-13-16-4-2-3-7-21-16/h2-4,7,10-11,17H,5-6,8-9,12-14H2,1H3
• InChIKey: JOPNQPZLPPUTPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC Traditional name: 2-[({1-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• Synonyms: 2-[({1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.381397 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.18299456
• LogD (pH = 7.4): 1.5043885
• Log P: 1.9296634
• Molar Refractivity: 97.2398 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 2.27
• LOG S: -1.43