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

• ChemBase编号: 614407
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: N1(c2ccncc2)CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H22N4O2/c19-18(23)14-24-17-3-1-2-15(12-17)13-21-8-10-22(11-9-21)16-4-6-20-7-5-16/h1-7,12H,8-11,13-14H2,(H2,19,23)
• InChIKey: BKJXBWUPAFRCNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.523647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9514599
• LogD (pH = 7.4): -0.20128119
• Log P: 0.9485794
• 摩尔折射率: 93.3624 cm^3
• 极化性: 35.728004 Å^3
• 极化表面积: 71.69 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: 0.85
• LOG S: -2.31
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6