N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 681980
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)CC1N(CCNC1=O)CCCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H30N4O2/c1-2-26(18-20-10-12-24-13-11-20)22(28)17-21-23(29)25-14-16-27(21)15-6-9-19-7-4-3-5-8-19/h3-5,7-8,10-13,21H,2,6,9,14-18H2,1H3,(H,25,29)
• InChIKey: PBWSNJDSLGGXAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-ethyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.170853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13139936
• LogD (pH = 7.4): 1.6370139
• Log P: 1.8020347
• 摩尔折射率: 114.1404 cm^3
• 极化性: 44.258224 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.27
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8