ethyl 4-{6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 664924
• 分子式: C20H32N4O5
• 平均质量: 408.49188
• 单一同位素质量: 408.23727014
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCN1C(=O)CCC1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C20H32N4O5/c1-2-29-20(28)23-13-11-22(12-14-23)19(27)16-6-7-18(26)24(15-16)10-4-9-21-8-3-5-17(21)25/h16H,2-15H2,1H3
• InChIKey: JPORLKBLAJUVGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-oxo-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-oxo-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-3-piperidinyl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3096889
• LogD (pH = 7.4): -1.3096886
• Log P: -1.3096884
• 摩尔折射率: 106.2016 cm^3
• 极化性: 41.01927 Å^3
• 极化表面积: 90.47 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: 5
• 质子供体: 0
• Log P: 0.57
• LOG S: -0.73
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 5