3-(2H-1,3-benzodioxole-5-carbonyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine

• ChemBase ID: 669995
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: C(=O)(C1CN(Cc2cc3c(OCC3)cc2)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C22H23NO4/c24-22(17-4-6-20-21(11-17)27-14-26-20)18-2-1-8-23(13-18)12-15-3-5-19-16(10-15)7-9-25-19/h3-6,10-11,18H,1-2,7-9,12-14H2
• InChIKey: MFGZYPFUYHFMQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxole-5-carbonyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidine
• Synonyms: 1,3-benzodioxol-5-yl[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497215
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0057856
• LogD (pH = 7.4): 2.7603943
• Log P: 3.4033504
• Molar Refractivity: 102.1854 cm^3
• Polarizability: 39.67402 Å^3
• Polar Surface Area: 48.0 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: 3.99
• LOG S: -2.49
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4