2-(4-ethylpiperazin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide

• ChemBase编号: 760234
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(NC1CN(CCc2ccccc2)CCC1)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H34N4O/c1-2-23-13-15-25(16-14-23)18-21(26)22-20-9-6-11-24(17-20)12-10-19-7-4-3-5-8-19/h3-5,7-8,20H,2,6,9-18H2,1H3,(H,22,26)
• InChIKey: BCYQMEQWAORJHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethylpiperazin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(4-ethylpiperazin-1-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]acetamide
• 别名: 2-(4-ethyl-1-piperazinyl)-N-[1-(2-phenylethyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.837702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3882957
• LogD (pH = 7.4): 0.115497224
• Log P: 1.7861571
• 摩尔折射率: 108.1882 cm^3
• 极化性: 42.222885 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -0.92
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6