3-(3,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 860148
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: c1(C(=O)C2CNCCC2)cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCNC1
• InChI: InChI=1S/C14H19NO3/c1-17-12-6-5-10(8-13(12)18-2)14(16)11-4-3-7-15-9-11/h5-6,8,11,15H,3-4,7,9H2,1-2H3
• InChIKey: ZAYJPPSSBDHUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 3-(3,4-dimethoxybenzoyl)piperidine
• Synonyms: (3,4-dimethoxyphenyl)(piperidin-3-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.588427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6887518
• LogD (pH = 7.4): -0.5484262
• Log P: 1.4750361
• Molar Refractivity: 69.6648 cm^3
• Polarizability: 27.262651 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -1.73
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4