2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

• ChemBase编号: 566142
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Cc1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C19H26FN3O2/c1-13-16(17-10-14(20)5-6-18(17)22-13)11-19(25)21-7-9-23-8-3-2-4-15(23)12-24/h5-6,10,15,22,24H,2-4,7-9,11-12H2,1H3,(H,21,25)
• InChIKey: UAVZDSKUEKLPEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• IUPAC传统名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide
• 别名: 2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.858188
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.98931557
• LogD (pH = 7.4): 0.78353775
• Log P: 1.7074286
• 摩尔折射率: 96.6607 cm^3
• 极化性: 37.980072 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.92
• LOG S: -3.37
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 6