2-(1-ethylpiperidin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide

• ChemBase编号: 376649
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(NC(Cc1nccnc1)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(Cc1nccnc1)C
• InChI: InChI=1S/C16H26N4O/c1-3-20-8-4-14(5-9-20)11-16(21)19-13(2)10-15-12-17-6-7-18-15/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,19,21)
• InChIKey: NRTCGWNWUMRVLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[1-(pyrazin-2-yl)propan-2-yl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-methyl-2-(2-pyrazinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.463259
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.974801
• LogD (pH = 7.4): -1.4045415
• Log P: 0.24961092
• 摩尔折射率: 83.3074 cm^3
• 极化性: 32.637283 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6