2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide

• ChemBase编号: 451725
• 分子式: C21H24FN3OS
• 平均质量: 385.4981632
• 单一同位素质量: 385.16241162
• SMILES: [nH]1c(c(c2c1c(F)ccc2)CC(=O)NC1CN(Cc2sccc2)CCC1)C
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2F)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C21H24FN3OS/c1-14-18(17-7-2-8-19(22)21(17)23-14)11-20(26)24-15-5-3-9-25(12-15)13-16-6-4-10-27-16/h2,4,6-8,10,15,23H,3,5,9,11-13H2,1H3,(H,24,26)
• InChIKey: BUJTUFQNCKFAOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]acetamide
• 别名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-N-[1-(2-thienylmethyl)piperidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.456323
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.050621
• LogD (pH = 7.4): 2.8213978
• Log P: 3.5903163
• 摩尔折射率: 107.2699 cm^3
• 极化性: 41.92605 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.38
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5