(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylpyridin-2-yl)methyl]piperidin-4-ol

• ChemBase ID: 656113
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C[C@H]([C@@](CC1)(CCOC)O)C)Cc1ncccc1C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ncccc1C
• InChI: InChI=1S/C16H26N2O2/c1-13-5-4-8-17-15(13)12-18-9-6-16(19,7-10-20-3)14(2)11-18/h4-5,8,14,19H,6-7,9-12H2,1-3H3/t14-,16-/m1/s1
• InChIKey: NJYYHNHLARRSNM-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylpyridin-2-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[(3-methylpyridin-2-yl)methyl]piperidin-4-ol
• Synonyms: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[(3-methyl-2-pyridinyl)methyl]-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.405616
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3055841
• LogD (pH = 7.4): 0.43576464
• Log P: 1.0259995
• Molar Refractivity: 80.902 cm^3
• Polarizability: 31.715809 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.37
• LOG S: 0.56
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5