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

• ChemBase编号: 632008
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(c2cc(ncc2)C)CCN(Cc2cc(OCC(=O)N)ccc2)CC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-15-11-17(5-6-21-15)23-9-7-22(8-10-23)13-16-3-2-4-18(12-16)25-14-19(20)24/h2-6,11-12H,7-10,13-14H2,1H3,(H2,20,24)
• InChIKey: LVNXGGMPYSDJKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[4-(2-methylpyridin-4-yl)piperazin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[4-(2-methylpyridin-4-yl)piperazin-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): -2.359257
• LogD (pH = 7.4): -0.52558357
• Log P: 1.0799495
• 摩尔折射率: 97.9539 cm^3
• 极化性: 37.492878 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: 1.31
• LOG S: -2.8
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 6