4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

• ChemBase ID: 703213
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(=O)CCC(=O)Nc2cc(O)ccc2)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCC(=O)Nc1cccc(c1)O
• InChI: InChI=1S/C18H26N2O4/c1-3-13-12-20(10-9-18(13,2)24)17(23)8-7-16(22)19-14-5-4-6-15(21)11-14/h4-6,11,13,21,24H,3,7-10,12H2,1-2H3,(H,19,22)/t13-,18+/m0/s1
• InChIKey: ACLQNLHQRNXESC-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• IUPAC Traditional name: 4-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide
• Synonyms: 4-[(3S*,4R*)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-N-(3-hydroxyphenyl)-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.237118
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8951124
• LogD (pH = 7.4): 0.8889561
• Log P: 0.8951916
• Molar Refractivity: 92.7907 cm^3
• Polarizability: 35.34923 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.6
• LOG S: -3.0
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 5