N-ethyl-2-{4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}acetamide

• ChemBase编号: 566718
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)CN2CC(CC2)c2ccccc2)CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)C(=O)CN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C20H30N4O2/c1-2-21-19(25)15-22-10-12-24(13-11-22)20(26)16-23-9-8-18(14-23)17-6-4-3-5-7-17/h3-7,18H,2,8-16H2,1H3,(H,21,25)
• InChIKey: GTFDNLRCLVNWMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[2-(3-phenylpyrrolidin-1-yl)acetyl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[(3-phenyl-1-pyrrolidinyl)acetyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.431019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4805958
• LogD (pH = 7.4): -0.47718337
• Log P: 0.31178084
• 摩尔折射率: 103.3981 cm^3
• 极化性: 40.044266 Å^3
• 极化表面积: 55.89 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: 1.95
• LOG S: -3.48
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6