2-(4-ethylpiperazin-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 702811
• 分子式: C17H33N3O2
• 平均质量: 311.46282
• 单一同位素质量: 311.25727731
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CN1CCN(CC1)CC
• InChI: InChI=1S/C17H33N3O2/c1-3-6-17(15-21)7-5-8-20(14-17)16(22)13-19-11-9-18(4-2)10-12-19/h21H,3-15H2,1-2H3
• InChIKey: HYUHATMBVUBWTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-1-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]ethanone
• 别名: {1-[(4-ethylpiperazin-1-yl)acetyl]-3-propylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6516504
• LogD (pH = 7.4): 0.09764797
• Log P: 0.7141958
• 摩尔折射率: 90.4754 cm^3
• 极化性: 35.46285 Å^3
• 极化表面积: 47.02 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: 1.3
• LOG S: -2.58
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6