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

• ChemBase ID: 584049
• Molecular Formular: C23H29NO5
• Molecular Mass: 399.48006
• Monoisotopic Mass: 399.20457303
• SMILES: C(=O)(C1CN(Cc2c(c(OCC)ccc2)O)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)C(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H29NO5/c1-4-29-20-9-5-7-18(23(20)26)15-24-12-6-8-17(14-24)22(25)16-10-11-19(27-2)21(13-16)28-3/h5,7,9-11,13,17,26H,4,6,8,12,14-15H2,1-3H3
• InChIKey: XVBXHORWHMJPDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC Traditional name: 2-{[3-(3,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-6-ethoxyphenol
• Synonyms: (3,4-dimethoxyphenyl)[1-(3-ethoxy-2-hydroxybenzyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.328352
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.668005
• LogD (pH = 7.4): 2.4154615
• Log P: 3.1194031
• Molar Refractivity: 112.7648 cm^3
• Polarizability: 43.66137 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.69
• LOG S: -3.4
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4