2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase ID: 544737
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: N1(C(=O)COc2cc3c(OCO3)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H22N2O5/c23-20(13-25-16-5-6-18-19(9-16)27-14-26-18)22-8-2-4-17(11-22)24-12-15-3-1-7-21-10-15/h1,3,5-7,9-10,17H,2,4,8,11-14H2
• InChIKey: QVMORSQNHVKJIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• Synonyms: 3-[({1-[(1,3-benzodioxol-5-yloxy)acetyl]-3-piperidinyl}oxy)methyl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562698
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4224422
• LogD (pH = 7.4): 1.4817652
• Log P: 1.4825906
• Molar Refractivity: 96.6987 cm^3
• Polarizability: 38.098103 Å^3
• Polar Surface Area: 70.12 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: 1.61
• LOG S: -1.98
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 6