(3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 435734
• 分子式: C20H27FN2O2
• 平均质量: 346.4389832
• 单一同位素质量: 346.20565633
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)c1[nH]c2c(c1C)cc(cc2)F)C
• InChI: InChI=1S/C20H27FN2O2/c1-12(2)9-14-11-23(8-7-20(14,4)25)19(24)18-13(3)16-10-15(21)5-6-17(16)22-18/h5-6,10,12,14,22,25H,7-9,11H2,1-4H3/t14-,20+/m0/s1
• InChIKey: REWUSUCNACNNED-VBKZILBWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(5-fluoro-3-methyl-1H-indole-2-carbonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.531367
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2002409
• LogD (pH = 7.4): 3.2002406
• Log P: 3.2002409
• 摩尔折射率: 97.6809 cm^3
• 极化性: 38.089226 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.94
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 3