(4S)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 827532
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: C1([C@](CCN(C1)Cc1nccc(c1)OC)(O)C)(C)C
• Canonical SMILES: COc1ccnc(c1)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C15H24N2O2/c1-14(2)11-17(8-6-15(14,3)18)10-12-9-13(19-4)5-7-16-12/h5,7,9,18H,6,8,10-11H2,1-4H3/t15-/m0/s1
• InChIKey: KVQLWKYAUYXUGW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(4-methoxypyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.505546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4955939
• LogD (pH = 7.4): 0.9793322
• Log P: 1.1910822
• Molar Refractivity: 75.5066 cm^3
• Polarizability: 29.931818 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -1.21
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3