ethyl 4-[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 452073
• 分子式: C19H37N3O3
• 平均质量: 355.51538
• 单一同位素质量: 355.28349206
• SMILES: N1(CC(N(CC(C)(C)C)CC1)CCO)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)C1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C19H37N3O3/c1-5-25-18(24)20-9-6-16(7-10-20)21-11-12-22(15-19(2,3)4)17(14-21)8-13-23/h16-17,23H,5-15H2,1-4H3
• InChIKey: ATNAUFJFCLROAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8957453
• LogD (pH = 7.4): -0.3103988
• Log P: 1.3190174
• 摩尔折射率: 101.1029 cm^3
• 极化性: 39.841343 Å^3
• 极化表面积: 56.25 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: 1.5
• LOG S: -2.25
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 5