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

• ChemBase编号: 504102
• 分子式: C17H23FN2O
• 平均质量: 290.3757232
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.718036
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.64414734
• LogD (pH = 7.4): 1.0626489
• Log P: 2.3777435
• 摩尔折射率: 83.4567 cm^3
• 极化性: 33.0899 Å^3
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.36
• 极化表面积: 28.4 Å^2
• 可自由旋转的化学键: 2