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

• ChemBase ID: 835421
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C(=O)(C1CN(Cc2c3OCOc3ccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H25NO5/c1-25-18-9-8-15(11-20(18)26-2)21(24)16-6-4-10-23(12-16)13-17-5-3-7-19-22(17)28-14-27-19/h3,5,7-9,11,16H,4,6,10,12-14H2,1-2H3
• InChIKey: VHQGSFQVMWBOLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.5404
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2713486
• LogD (pH = 7.4): 2.8837726
• Log P: 3.2057908
• Molar Refractivity: 105.339 cm^3
• Polarizability: 41.164055 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: 3.6
• LOG S: -2.17
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4