ethyl 4-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 791912
• 分子式: C22H32FN3O4
• 平均质量: 421.5055832
• 单一同位素质量: 421.23768474
• SMILES: N1(C(=O)CCC1CCNCCOc1ccc(F)cc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCCOc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C22H32FN3O4/c1-2-29-22(28)25-14-10-19(11-15-25)26-18(5-8-21(26)27)9-12-24-13-16-30-20-6-3-17(23)4-7-20/h3-4,6-7,18-19,24H,2,5,8-16H2,1H3
• InChIKey: ZMOJGKCAPPSGSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxopyrrolidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[2-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-5-oxo-1-pyrrolidinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• 极化性: 43.359695 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.757272
• LogD (pH = 7.4): -0.6637395
• Log P: 1.4159412
• 摩尔折射率: 111.2777 cm^3

Provided by Chembridge

• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.07