3-(2H-1,3-benzodioxole-5-carbonyl)-1-[(2,3-dimethoxyphenyl)methyl]piperidine

• ChemBase ID: 602195
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: C(=O)(C1CN(Cc2c(c(OC)ccc2)OC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25NO5/c1-25-19-7-3-5-17(22(19)26-2)13-23-10-4-6-16(12-23)21(24)15-8-9-18-20(11-15)28-14-27-18/h3,5,7-9,11,16H,4,6,10,12-14H2,1-2H3
• InChIKey: MQQNJRPWWQNOGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.497192
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.2527443
• LogD (pH = 7.4): 2.8735383
• Log P: 3.2057908
• Molar Refractivity: 105.339 cm^3
• Polarizability: 41.164116 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: -2.02
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 4