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

• ChemBase编号: 695926
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: N1(C(=O)CCC1CCNCc1ccc(F)cc1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C(CCNCc2ccc(cc2)F)CCC1=O
• InChI: InChI=1S/C21H30FN3O3/c1-2-28-21(27)24-13-10-19(11-14-24)25-18(7-8-20(25)26)9-12-23-15-16-3-5-17(22)6-4-16/h3-6,18-19,23H,2,7-15H2,1H3
• InChIKey: SMZNZZUZBFLYMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.674903
• LogD (pH = 7.4): -0.5711933
• Log P: 1.4963647
• 摩尔折射率: 105.3381 cm^3
• 极化性: 40.81542 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.11
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6