3-(2,4-dimethoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine

• ChemBase ID: 826695
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c1(C(=O)C2CN(Cc3c(cc(c(c3)OC)OC)OC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc(OC)c(cc1OC)OC
• InChI: InChI=1S/C24H31NO6/c1-27-18-8-9-19(21(12-18)29-3)24(26)16-7-6-10-25(14-16)15-17-11-22(30-4)23(31-5)13-20(17)28-2/h8-9,11-13,16H,6-7,10,14-15H2,1-5H3
• InChIKey: DTJFMMFCJDFVRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-(2,4-dimethoxybenzoyl)-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
• Synonyms: (2,4-dimethoxyphenyl)[1-(2,4,5-trimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208578
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5571593
• LogD (pH = 7.4): 2.9507837
• Log P: 3.1095433
• Molar Refractivity: 118.9617 cm^3
• Polarizability: 46.257706 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.03
• LOG S: -2.38
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 4