(3R,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 504102
• Molecular Formular: C17H23FN2O
• Molecular Mass: 290.3757232
• Monoisotopic Mass: 290.17944159
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H23FN2O/c1-12-10-20(7-6-17(12,2)21)11-15-9-13-8-14(18)4-5-16(13)19(15)3/h4-5,8-9,12,21H,6-7,10-11H2,1-3H3/t12-,17+/m1/s1
• InChIKey: ZVELYFGGEKQYIX-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.64414734
• LogD (pH = 7.4): 1.0626489
• Log P: 2.3777435
• Molar Refractivity: 83.4567 cm^3
• Polarizability: 33.0899 Å^3
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.4
• LOG S: -2.36
• Polar Surface Area: 28.4 Å^2
• Rotatable Bonds: 2