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

• ChemBase ID: 561231
• Molecular Formular: C19H26N2O5
• Molecular Mass: 362.42014
• Monoisotopic Mass: 362.18417194
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)C(Oc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)OCO2)C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H26N2O5/c1-14(26-16-2-3-17-18(12-16)25-13-24-17)19(22)21-6-4-15(5-7-21)20-8-10-23-11-9-20/h2-3,12,14-15H,4-11,13H2,1H3
• InChIKey: XCPCBCZVRNNSIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yloxy)-1-[4-(morpholin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 4-{1-[2-(1,3-benzodioxol-5-yloxy)propanoyl]-4-piperidinyl}morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.291616
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.9806857
• LogD (pH = 7.4): 0.62273437
• Log P: 0.93427074
• Molar Refractivity: 95.0078 cm^3
• Polarizability: 37.575565 Å^3
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.87
• LOG S: 0.34
• Polar Surface Area: 60.47 Å^2
• Rotatable Bonds: 4