3-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

• ChemBase编号: 842438
• 分子式: C22H23FN2O3
• 平均质量: 382.4280232
• 单一同位素质量: 382.16927083
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C22H23FN2O3/c1-13-2-7-19-17(10-13)18(21(24-19)22(27)28)11-25-9-8-16(20(26)12-25)14-3-5-15(23)6-4-14/h2-7,10,16,20,24,26H,8-9,11-12H2,1H3,(H,27,28)/t16-,20+/m0/s1
• InChIKey: FJFFLNNYGFTVKI-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-{[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid
• 别名: 3-{[(3S*,4S*)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl}-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.1803498
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.78920275
• LogD (pH = 7.4): 0.78559405
• Log P: 0.7902323
• 摩尔折射率: 106.1486 cm^3
• 极化性: 41.255802 Å^3

Provided by Chembridge

• 极化表面积: 76.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 1.53
• LOG S: -3.3