4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol

• ChemBase ID: 454924
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)OC)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1cc(OC)c(c(c1)OC)O
• InChI: InChI=1S/C23H29NO6/c1-27-17-7-8-18(19(12-17)28-2)22(25)16-6-5-9-24(14-16)13-15-10-20(29-3)23(26)21(11-15)30-4/h7-8,10-12,16,26H,5-6,9,13-14H2,1-4H3
• InChIKey: JCOITLYCNKLQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-2,6-dimethoxyphenol
• Synonyms: (2,4-dimethoxyphenyl)[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.326135
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.241443
• LogD (pH = 7.4): 2.7376845
• Log P: 2.9636493
• Molar Refractivity: 114.4794 cm^3
• Polarizability: 44.35057 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.35
• LOG S: -2.8
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 4