2-(3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 422154
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(CCN(Cc2cc(OCC(=O)N)ccc2)CC1)C1CCNC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C17H26N4O2/c18-17(22)13-23-16-3-1-2-14(10-16)12-20-6-8-21(9-7-20)15-4-5-19-11-15/h1-3,10,15,19H,4-9,11-13H2,(H2,18,22)
• InChIKey: VQCCUYHEIRCCCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-{3-[(4-pyrrolidin-3-ylpiperazin-1-yl)methyl]phenoxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.523655
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.521993
• LogD (pH = 7.4): -3.5925932
• Log P: -0.14106996
• 摩尔折射率: 90.3118 cm^3
• 极化性: 35.587543 Å^3
• 极化表面积: 70.83 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: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: -1.96
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6