ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(piperidin-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 462590
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: C1(CN(C(=O)CN2CCCCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCCCC1)Cc1ccccc1F
• InChI: InChI=1S/C22H31FN2O3/c1-2-28-21(27)22(15-18-9-4-5-10-19(18)23)11-8-14-25(17-22)20(26)16-24-12-6-3-7-13-24/h4-5,9-10H,2-3,6-8,11-17H2,1H3
• InChIKey: VTCBVJOVQBHXFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90714926
• LogD (pH = 7.4): 2.6339912
• Log P: 3.1677375
• 摩尔折射率: 106.9893 cm^3
• 极化性: 41.504353 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.77
• LOG S: -2.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5