(1S,2R)-2-{[(3-fluoro-2-methoxyphenyl)methyl](methyl)amino}cyclohexan-1-ol

• ChemBase ID: 651037
• Molecular Formular: C15H22FNO2
• Molecular Mass: 267.3390832
• Monoisotopic Mass: 267.16345717
• SMILES: c1(CN([C@H]2[C@@H](O)CCCC2)C)c(c(F)ccc1)OC
• Canonical SMILES: COc1c(cccc1F)CN([C@@H]1CCCC[C@@H]1O)C
• InChI: InChI=1S/C15H22FNO2/c1-17(13-8-3-4-9-14(13)18)10-11-6-5-7-12(16)15(11)19-2/h5-7,13-14,18H,3-4,8-10H2,1-2H3/t13-,14+/m1/s1
• InChIKey: XVAXNPJIJYRNOB-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R)-2-{[(3-fluoro-2-methoxyphenyl)methyl](methyl)amino}cyclohexan-1-ol
• IUPAC Traditional name: (1S,2R)-2-{[(3-fluoro-2-methoxyphenyl)methyl](methyl)amino}cyclohexan-1-ol
• Synonyms: (1S*,2R*)-2-[(3-fluoro-2-methoxybenzyl)(methyl)amino]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.596612
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1976885
• LogD (pH = 7.4): 1.5631776
• Log P: 2.6240401
• Molar Refractivity: 73.656 cm^3
• Polarizability: 28.650179 Å^3
• Polar Surface Area: 32.7 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: 2.44
• LOG S: -2.23
• Polar Surface Area: 32.7 Å^2
• Rotatable Bonds: 4