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

• ChemBase ID: 371807
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1(C(=O)C2CN(Cc3cc(O)ccc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C21H25NO4/c1-25-18-8-9-19(20(12-18)26-2)21(24)16-6-4-10-22(14-16)13-15-5-3-7-17(23)11-15/h3,5,7-9,11-12,16,23H,4,6,10,13-14H2,1-2H3
• InChIKey: NGTQJDOIWNFPHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.423335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3040042
• LogD (pH = 7.4): 2.929419
• Log P: 3.1459606
• Molar Refractivity: 101.553 cm^3
• Polarizability: 39.299244 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.71
• LOG S: -2.84
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4