(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编号: 816507
• 分子式: C20H24FN3O
• 平均质量: 341.4224632
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: (2R*,6R*)-2-allyl-1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-6-methyl-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• Acid pKa: 14.471503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1178126
• LogD (pH = 7.4): 2.647567
• Log P: 4.377538
• 摩尔折射率: 100.8432 cm^3
• 极化性: 38.98737 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.45
• LOG S: -3.56
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5