(3S,4R)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase ID: 384571
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(C[C@@H]([C@@](CC1)(O)C)CC)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@@]([C@H](C1)CC)(C)O
• InChI: InChI=1S/C16H26N2O/c1-4-13-6-7-15(17-10-13)12-18-9-8-16(3,19)14(5-2)11-18/h6-7,10,14,19H,4-5,8-9,11-12H2,1-3H3/t14-,16+/m0/s1
• InChIKey: BEGBHSSIHWNHRX-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-[(5-ethylpyridin-2-yl)methyl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15458141
• LogD (pH = 7.4): 1.6012541
• Log P: 2.2589605
• Molar Refractivity: 78.9437 cm^3
• Polarizability: 31.035 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.97
• LOG S: -0.49
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 4