1-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-2-(2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 573821
• Molecular Formular: C18H27NO3
• Molecular Mass: 305.41188
• Monoisotopic Mass: 305.19909373
• SMILES: N1(C(=O)Cc2c(O)cccc2)C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C18H27NO3/c1-13(2)10-15-12-19(9-8-18(15,3)22)17(21)11-14-6-4-5-7-16(14)20/h4-7,13,15,20,22H,8-12H2,1-3H3/t15-,18+/m0/s1
• InChIKey: NOPZLLJWIOYEEK-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286104
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2018838
• LogD (pH = 7.4): 2.1963797
• Log P: 2.2019546
• Molar Refractivity: 87.4916 cm^3
• Polarizability: 34.126343 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -3.09
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4