N-{2-[1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}acetamide

• ChemBase编号: 771624
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1c(C)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H26FN3O2/c1-13-17-12-15(21)7-8-18(17)23(3)19(13)20(26)24-11-5-4-6-16(24)9-10-22-14(2)25/h7-8,12,16H,4-6,9-11H2,1-3H3,(H,22,25)
• InChIKey: IGPXOBLQHRDVBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(5-fluoro-1,3-dimethyl-1H-indole-2-carbonyl)piperidin-2-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(5-fluoro-1,3-dimethylindole-2-carbonyl)piperidin-2-yl]ethyl}acetamide
• 别名: N-(2-{1-[(5-fluoro-1,3-dimethyl-1H-indol-2-yl)carbonyl]-2-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.77014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1617563
• LogD (pH = 7.4): 2.1617565
• Log P: 2.1617565
• 摩尔折射率: 100.1193 cm^3
• 极化性: 38.6043 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.65
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 4