(2R,6R)-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine

• ChemBase ID: 816507
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1Cc1c[nH]nc1c1ccc(c(c1)F)OC)C
• InChI: InChI=1S/C20H24FN3O/c1-4-6-17-8-5-7-14(2)24(17)13-16-12-22-23-20(16)15-9-10-19(25-3)18(21)11-15/h4-5,7,9-12,14,17H,1,6,8,13H2,2-3H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: SGZDOWFVTSVKGL-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6R)-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
• IUPAC Traditional name: (2R,6R)-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine
• Synonyms: (2R*,6R*)-2-allyl-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.471503
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1178126
• LogD (pH = 7.4): 2.647567
• Log P: 4.377538
• Molar Refractivity: 100.8432 cm^3
• Polarizability: 38.98737 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.45
• LOG S: -3.56
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5