ethyl 2-{4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}acetate

• ChemBase编号: 725623
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(C(=O)N2CCCCC2)c(N2CCN(CC(=O)OCC)CC2)nccc1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncccc1C(=O)N1CCCCC1
• InChI: InChI=1S/C19H28N4O3/c1-2-26-17(24)15-21-11-13-22(14-12-21)18-16(7-6-8-20-18)19(25)23-9-4-3-5-10-23/h6-8H,2-5,9-15H2,1H3
• InChIKey: QWKPIQCPRNHDTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}acetate
• IUPAC传统名: ethyl 2-{4-[3-(piperidine-1-carbonyl)pyridin-2-yl]piperazin-1-yl}acetate
• 别名: ethyl {4-[3-(piperidin-1-ylcarbonyl)pyridin-2-yl]piperazin-1-yl}acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2525966
• LogD (pH = 7.4): 1.4315263
• Log P: 1.4342382
• 摩尔折射率: 101.3094 cm^3
• 极化性: 38.199673 Å^3
• 极化表面积: 65.98 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: 1.29
• LOG S: -2.93
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6