(4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase ID: 861494
• Molecular Formular: C17H28N2O2
• Molecular Mass: 292.41642
• Monoisotopic Mass: 292.21507815
• SMILES: c1(c(ncc(c1OC)C)CN1CC([C@](CC1)(O)C)(C)C)C
• Canonical SMILES: COc1c(C)cnc(c1C)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H28N2O2/c1-12-9-18-14(13(2)15(12)21-6)10-19-8-7-17(5,20)16(3,4)11-19/h9,20H,7-8,10-11H2,1-6H3/t17-/m0/s1
• InChIKey: YMNACQHSHIOTON-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC Traditional name: (4S)-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3,3,4-trimethylpiperidin-4-ol
• Synonyms: (4S*)-1-[(4-methoxy-3,5-dimethylpyridin-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): 0.32746288
• LogD (pH = 7.4): 1.8555694
• Log P: 2.217925
• Molar Refractivity: 85.589 cm^3
• Polarizability: 33.464924 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: 2.19
• LOG S: -2.19
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 3