1-cyclohexyl-3-(2,4-dimethoxybenzoyl)piperidine

• ChemBase ID: 407525
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: c1(C(=O)C2CN(C3CCCCC3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C20H29NO3/c1-23-17-10-11-18(19(13-17)24-2)20(22)15-7-6-12-21(14-15)16-8-4-3-5-9-16/h10-11,13,15-16H,3-9,12,14H2,1-2H3
• InChIKey: JIJVKJSSDXXYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(2,4-dimethoxybenzoyl)piperidine
• IUPAC Traditional name: 1-cyclohexyl-3-(2,4-dimethoxybenzoyl)piperidine
• Synonyms: (1-cyclohexyl-3-piperidinyl)(2,4-dimethoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.209368
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4790413
• LogD (pH = 7.4): 2.0923526
• Log P: 3.6573546
• Molar Refractivity: 95.9737 cm^3
• Polarizability: 37.58381 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -2.79
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3