ethyl 4-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate

• ChemBase编号: 353817
• 分子式: C21H27FN4O3
• 平均质量: 402.4624832
• 单一同位素质量: 402.20671896
• SMILES: c1(C(=O)N2CC(N3CCN(C(=O)OCC)CC3)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C1CCCN(C1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C21H27FN4O3/c1-2-29-21(28)25-10-8-24(9-11-25)17-4-3-7-26(14-17)20(27)19-13-15-12-16(22)5-6-18(15)23-19/h5-6,12-13,17,23H,2-4,7-11,14H2,1H3
• InChIKey: HEKRIJMGGPLBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]piperazine-1-carboxylate
• 别名: ethyl 4-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.399574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.86845285
• LogD (pH = 7.4): 1.9078732
• Log P: 1.9670254
• 摩尔折射率: 108.034 cm^3
• 极化性: 42.11342 Å^3
• 极化表面积: 68.88 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: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -5.15
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 2