5-fluoro-1,3-dimethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 599282
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CCC(Oc2ncccn2)CC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H21FN4O2/c1-13-16-12-14(21)4-5-17(16)24(2)18(13)19(26)25-10-6-15(7-11-25)27-20-22-8-3-9-23-20/h3-5,8-9,12,15H,6-7,10-11H2,1-2H3
• InChIKey: GJPOUJKXYFUHEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-1,3-dimethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-fluoro-1,3-dimethyl-2-[4-(pyrimidin-2-yloxy)piperidine-1-carbonyl]indole
• 别名: 5-fluoro-1,3-dimethyl-2-{[4-(pyrimidin-2-yloxy)piperidin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5772772
• LogD (pH = 7.4): 2.5772874
• Log P: 2.5772877
• 摩尔折射率: 100.6426 cm^3
• 极化性: 38.52823 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3