(3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase ID: 847301
• Molecular Formular: C16H23ClFNO2
• Molecular Mass: 315.8107232
• Monoisotopic Mass: 315.14013488
• SMILES: N1(Cc2c(c(Cl)ccc2)F)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C16H23ClFNO2/c1-12-10-19(8-6-16(12,20)7-9-21-2)11-13-4-3-5-14(17)15(13)18/h3-5,12,20H,6-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: SASTUVDZTJISDR-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-1-(3-chloro-2-fluorobenzyl)-4-(2-methoxyethyl)-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.55944604
• LogD (pH = 7.4): 2.1239572
• Log P: 2.3955252
• Molar Refractivity: 83.5611 cm^3
• Polarizability: 32.426704 Å^3
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.405619
• H Acceptors: 3
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.16
• LOG S: -2.34
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1