1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase ID: 336850
• Molecular Formular: C19H29NO5
• Molecular Mass: 351.43726
• Monoisotopic Mass: 351.20457303
• SMILES: N1(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H29NO5/c1-6-14-12-20(8-7-19(14,2)22)17(21)11-13-9-15(23-3)18(25-5)16(10-13)24-4/h9-10,14,22H,6-8,11-12H2,1-5H3/t14-,19+/m0/s1
• InChIKey: LUHSGDCLOANCAY-IFXJQAMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
• Synonyms: (3S*,4R*)-3-ethyl-4-methyl-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708117
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3009182
• LogD (pH = 7.4): 1.3009183
• Log P: 1.3009183
• Molar Refractivity: 95.7507 cm^3
• Polarizability: 37.41689 Å^3
• Polar Surface Area: 68.23 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: 1.92
• LOG S: -3.4
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6