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

• ChemBase ID: 584441
• Molecular Formular: C19H21ClN2O3
• Molecular Mass: 360.83464
• Monoisotopic Mass: 360.12407022
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: Clc1cc2OCOc2cc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H21ClN2O3/c20-17-8-19-18(24-13-25-19)7-15(17)10-22-6-2-4-16(11-22)23-12-14-3-1-5-21-9-14/h1,3,5,7-9,16H,2,4,6,10-13H2
• InChIKey: BWMAAFCRHKAAAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.390749
• LogD (pH = 7.4): 2.878441
• Log P: 3.0673103
• Molar Refractivity: 95.8828 cm^3
• Polarizability: 37.73798 Å^3
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.07
• LOG S: -2.15
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 5