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

• ChemBase编号: 744835
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(C(=O)OCC)CC2)C1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C20H28N4O4/c1-2-28-20(27)23-13-11-22(12-14-23)19(26)16-6-7-18(25)24(15-16)10-8-17-5-3-4-9-21-17/h3-5,9,16H,2,6-8,10-15H2,1H3
• InChIKey: LTDIWYNURWLPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-oxo-1-[2-(2-pyridinyl)ethyl]-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): -0.06087795
• LogD (pH = 7.4): -0.017489202
• Log P: -0.016904753
• 摩尔折射率: 102.7835 cm^3
• 极化性: 39.96655 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.39
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 4