N-(4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 542825
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(CCN(Cc2ccc(NC(=O)C)cc2)CC1)C1CCNC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C17H26N4O/c1-14(22)19-16-4-2-15(3-5-16)13-20-8-10-21(11-9-20)17-6-7-18-12-17/h2-5,17-18H,6-13H2,1H3,(H,19,22)
• InChIKey: WRQSOKWTSLEDQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenyl)acetamide
• 别名: N-{4-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355192
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.932656
• LogD (pH = 7.4): -2.9656944
• Log P: 0.58327097
• 摩尔折射率: 90.8048 cm^3
• 极化性: 34.906513 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.12
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4