2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 740469
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)OCO2)C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H26N2O4/c1-14(25-16-4-5-17-18(12-16)24-13-23-17)19(22)21-10-6-15(7-11-21)20-8-2-3-9-20/h4-5,12,14-15H,2-3,6-11,13H2,1H3
• InChIKey: JXWXMCYOVUCPHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• Synonyms: 1-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-4-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.291616
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8726971
• LogD (pH = 7.4): -0.77080727
• Log P: 1.5585687
• Molar Refractivity: 93.4743 cm^3
• Polarizability: 36.85891 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.52
• LOG S: -0.89
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4