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

• ChemBase编号: 468580
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: N1(C(=O)CCC(C(=O)NC2CCN(C(=O)OCC)CC2)C1)CCc1ncccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CCC(=O)N(C1)CCc1ccccn1
• InChI: InChI=1S/C21H30N4O4/c1-2-29-21(28)24-12-9-18(10-13-24)23-20(27)16-6-7-19(26)25(15-16)14-8-17-5-3-4-11-22-17/h3-5,11,16,18H,2,6-10,12-15H2,1H3,(H,23,27)
• InChIKey: HWJUUARRTQBFHL-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-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinyl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.31175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.104867496
• LogD (pH = 7.4): -0.061478723
• Log P: -0.06089427
• 摩尔折射率: 107.2878 cm^3
• 极化性: 41.7999 Å^3
• 极化表面积: 91.84 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: 1
• Log P: 0.23
• LOG S: -4.21
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5