N-ethyl-2-{4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-1-yl}acetamide

• ChemBase编号: 560669
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: n1c(N2CCN(CC(=O)NCC)CC2)cccc1C(O)C
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1cccc(n1)C(O)C
• InChI: InChI=1S/C15H24N4O2/c1-3-16-15(21)11-18-7-9-19(10-8-18)14-6-4-5-13(17-14)12(2)20/h4-6,12,20H,3,7-11H2,1-2H3,(H,16,21)
• InChIKey: WKBQWMWNUHNXKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[6-(1-hydroxyethyl)pyridin-2-yl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[6-(1-hydroxyethyl)-2-pyridinyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.125869
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40004852
• LogD (pH = 7.4): 0.4120938
• Log P: 0.43960544
• 摩尔折射率: 83.033 cm^3
• 极化性: 31.61245 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.18
• LOG S: -2.8
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 5