N-{4-chloro-3-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}acetamide

• ChemBase编号: 667043
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c1(C(=O)N2CCN(c3nccc(c3)C)CC2)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)N1CCN(CC1)c1nccc(c1)C)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-13-5-6-21-18(11-13)23-7-9-24(10-8-23)19(26)16-12-15(22-14(2)25)3-4-17(16)20/h3-6,11-12H,7-10H2,1-2H3,(H,22,25)
• InChIKey: JRSRVMWWMAUKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-chloro-3-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}acetamide
• IUPAC传统名: N-{4-chloro-3-[4-(4-methylpyridin-2-yl)piperazine-1-carbonyl]phenyl}acetamide
• 别名: N-(4-chloro-3-{[4-(4-methylpyridin-2-yl)piperazin-1-yl]carbonyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.009202
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4485279
• LogD (pH = 7.4): 2.5350618
• Log P: 2.7414396
• 摩尔折射率: 104.344 cm^3
• 极化性: 38.186813 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3