2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 648966
• 分子式: C19H20FN3OS
• 平均质量: 357.4450032
• 单一同位素质量: 357.1311115
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1nccs1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H20FN3OS/c1-12-14(13-5-4-6-15(20)18(13)22-12)11-17(24)23-9-3-2-7-16(23)19-21-8-10-25-19/h4-6,8,10,16,22H,2-3,7,9,11H2,1H3
• InChIKey: OLHCKYMNIURCEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-oxo-2-[2-(1,3-thiazol-2-yl)-1-piperidinyl]ethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584069
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2110186
• LogD (pH = 7.4): 3.2111816
• Log P: 3.2111835
• 摩尔折射率: 96.4691 cm^3
• 极化性: 37.69066 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.39
• LOG S: -4.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3