1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxybenzoyl)piperidine

• ChemBase ID: 349795
• Molecular Formular: C22H27NO4
• Molecular Mass: 369.45408
• Monoisotopic Mass: 369.19400835
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CN1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C22H27NO4/c1-25-18-11-10-16(21(13-18)27-3)14-23-12-6-7-17(15-23)22(24)19-8-4-5-9-20(19)26-2/h4-5,8-11,13,17H,6-7,12,14-15H2,1-3H3
• InChIKey: KACJLISCWRTOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxybenzoyl)piperidine
• IUPAC Traditional name: 1-[(2,4-dimethoxyphenyl)methyl]-3-(2-methoxybenzoyl)piperidine
• Synonyms: [1-(2,4-dimethoxybenzyl)-3-piperidinyl](2-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.0255
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5823817
• LogD (pH = 7.4): 3.1502087
• Log P: 3.424886
• Molar Refractivity: 106.0353 cm^3
• Polarizability: 41.213665 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.36
• LOG S: -2.84
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4