ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylate

• ChemBase编号: 329503
• 分子式: C26H29FN2O3
• 平均质量: 436.5184632
• 单一同位素质量: 436.21622102
• SMILES: C1(CN(C(=O)CCc2c[nH]c3c2cccc3)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2)Cc1ccccc1F
• InChI: InChI=1S/C26H29FN2O3/c1-2-32-25(31)26(16-19-8-3-5-10-22(19)27)14-7-15-29(18-26)24(30)13-12-20-17-28-23-11-6-4-9-21(20)23/h3-6,8-11,17,28H,2,7,12-16,18H2,1H3
• InChIKey: LCFNZEFVUODPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[3-(1H-indol-3-yl)propanoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.803543
• LogD (pH = 7.4): 4.803543
• Log P: 4.803543
• 摩尔折射率: 121.8277 cm^3
• 极化性: 48.11224 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.85
• LOG S: -5.97
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 6