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

• ChemBase编号: 661460
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(CN2CCN(Cc3ncccc3)CC2)c(OCC(=O)N)ccc(c1)Cl
• Canonical SMILES: NC(=O)COc1ccc(cc1CN1CCN(CC1)Cc1ccccn1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-16-4-5-18(26-14-19(21)25)15(11-16)12-23-7-9-24(10-8-23)13-17-3-1-2-6-22-17/h1-6,11H,7-10,12-14H2,(H2,21,25)
• InChIKey: RBKVICRJXPZZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.19
• LOG S: -2.1
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 101.7591 cm^3
• 极化性: 39.822025 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.859716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09683861
• LogD (pH = 7.4): 1.3597343
• Log P: 1.4674488