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

• ChemBase编号: 407413
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C22H24FN3O2/c1-15-19(18-7-2-8-20(23)22(18)25-15)11-21(27)26-10-4-6-17(13-26)28-14-16-5-3-9-24-12-16/h2-3,5,7-9,12,17,25H,4,6,10-11,13-14H2,1H3
• InChIKey: BRCKILPQNYELNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.55767
• LogD (pH = 7.4): 2.6169932
• Log P: 2.6178186
• 摩尔折射率: 106.1442 cm^3
• 极化性: 41.539078 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -2.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5