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

• ChemBase ID: 678019
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: COc1cccc(c1)OCC(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H25NO4/c1-16(2)12-18(9-8-17(16,3)20)15(19)11-22-14-7-5-6-13(10-14)21-4/h5-7,10,20H,8-9,11-12H2,1-4H3/t17-/m0/s1
• InChIKey: NMZCLWXCJQYGNQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC Traditional name: 1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• Synonyms: (4S)-1-[(3-methoxyphenoxy)acetyl]-3,3,4-trimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.5002775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3466076
• LogD (pH = 7.4): 1.3466074
• Log P: 1.3466076
• Molar Refractivity: 83.8064 cm^3
• Polarizability: 33.047085 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -3.09
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4