1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(2,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 478346
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c1(C(=O)C2CN(Cc3c4OCOc4ccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H25NO5/c1-25-17-8-9-18(20(11-17)26-2)21(24)15-6-4-10-23(12-15)13-16-5-3-7-19-22(16)28-14-27-19/h3,5,7-9,11,15H,4,6,10,12-14H2,1-2H3
• InChIKey: SPRVCXRLPAEWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(2,4-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-4-ylmethyl)-3-(2,4-dimethoxybenzoyl)piperidine
• Synonyms: [1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl](2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208578
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4327377
• LogD (pH = 7.4): 2.9633687
• Log P: 3.2057908
• Molar Refractivity: 105.339 cm^3
• Polarizability: 41.16448 Å^3
• Polar Surface Area: 57.23 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: 3.95
• LOG S: -2.11
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4