4-methoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 661132
• Molecular Formular: C23H29NO4
• Molecular Mass: 383.48066
• Monoisotopic Mass: 383.20965841
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)OC)O)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cc(C)c(c(c1)C)OC)O
• InChI: InChI=1S/C23H29NO4/c1-15-10-18(11-16(2)23(15)28-4)22(26)17-6-5-9-24(13-17)14-19-12-20(27-3)7-8-21(19)25/h7-8,10-12,17,25H,5-6,9,13-14H2,1-4H3
• InChIKey: GSEQFPXRCONGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 4-methoxy-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
• Synonyms: [1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3433895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4150181
• LogD (pH = 7.4): 3.145274
• Log P: 3.8910964
• Molar Refractivity: 111.6354 cm^3
• Polarizability: 42.82745 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: 4.73
• LOG S: -3.87
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4