(3S,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 527173
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H21FN2O2/c1-16(21)5-6-19(10-15(16)20)9-13-8-11-7-12(17)3-4-14(11)18(13)2/h3-4,7-8,15,20-21H,5-6,9-10H2,1-2H3/t15-,16-/m0/s1
• InChIKey: YCCVOQXQHIQOPJ-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.479698
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2262273
• LogD (pH = 7.4): 0.5338075
• Log P: 1.2081252
• 摩尔折射率: 80.1374 cm^3
• 极化性: 31.863499 Å^3
• 极化表面积: 48.63 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: 3
• 质子供体: 2
• Log P: 1.37
• LOG S: -1.49
• 极化表面积: 48.63 Å^2
• 可自由旋转的化学键: 2