2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 823766
• Molecular Formular: C20H29NO5
• Molecular Mass: 363.44796
• Monoisotopic Mass: 363.20457303
• SMILES: N1(C(=O)Cc2c(cc(c(c2)OC)OC)C(=O)C)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1cc(CC(=O)N2CC[C@](C(C2)(C)C)(C)O)c(cc1OC)C(=O)C
• InChI: InChI=1S/C20H29NO5/c1-13(22)15-11-17(26-6)16(25-5)9-14(15)10-18(23)21-8-7-20(4,24)19(2,3)12-21/h9,11,24H,7-8,10,12H2,1-6H3/t20-/m0/s1
• InChIKey: HTRAGJCUEIRMIZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
• Synonyms: 1-(2-{2-[(4S*)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-oxoethyl}-4,5-dimethoxyphenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.49126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0640199
• LogD (pH = 7.4): 1.0640199
• Log P: 1.06402
• Molar Refractivity: 99.4322 cm^3
• Polarizability: 38.631645 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.64
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5