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

• ChemBase编号: 848031
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(NC(Cc1nccnc1)C)CN1CCC(CC1)c1ccccc1
• Canonical SMILES: CC(Cc1cnccn1)NC(=O)CN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16(13-19-14-21-9-10-22-19)23-20(25)15-24-11-7-18(8-12-24)17-5-3-2-4-6-17/h2-6,9-10,14,16,18H,7-8,11-13,15H2,1H3,(H,23,25)
• InChIKey: VWZYIKQXGWMPNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.18456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7600475
• LogD (pH = 7.4): 0.93257135
• Log P: 1.3802633
• 摩尔折射率: 98.472 cm^3
• 极化性: 38.476746 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: 1.81
• LOG S: -3.21
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6