2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase ID: 739143
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(N2C[C@H]([C@@](CC2)(CCOC)O)C)nc2c(cc1C#N)CCCC2
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)c1nc2CCCCc2cc1C#N
• InChI: InChI=1S/C19H27N3O2/c1-14-13-22(9-7-19(14,23)8-10-24-2)18-16(12-20)11-15-5-3-4-6-17(15)21-18/h11,14,23H,3-10,13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: GPYSCQLETHYSDC-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]-5,6,7,8-tetrahydro-3-quinolinecarbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.404093
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3684201
• LogD (pH = 7.4): 2.3744004
• Log P: 2.3744771
• Molar Refractivity: 95.3624 cm^3
• Polarizability: 36.043716 Å^3
• Polar Surface Area: 69.38 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: 2.69
• LOG S: -4.17
• Polar Surface Area: 69.38 Å^2
• Rotatable Bonds: 4