(3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 606563
• Molecular Formular: C19H24ClN3O3
• Molecular Mass: 377.86516
• Monoisotopic Mass: 377.15061932
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)cc(n2nccc2)ccc1Cl
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)c1cc(ccc1Cl)n1cccn1
• InChI: InChI=1S/C19H24ClN3O3/c1-14-13-22(10-6-19(14,25)7-11-26-2)18(24)16-12-15(4-5-17(16)20)23-9-3-8-21-23/h3-5,8-9,12,14,25H,6-7,10-11,13H2,1-2H3/t14-,19-/m1/s1
• InChIKey: LAIMTXGVVNKJBJ-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[2-chloro-5-(pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4039345
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6951803
• LogD (pH = 7.4): 1.6952368
• Log P: 1.6952375
• Molar Refractivity: 102.0355 cm^3
• Polarizability: 39.291046 Å^3
• Polar Surface Area: 67.59 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: 1.49
• LOG S: -3.23
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 5