2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid

• ChemBase编号: 853980
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: N1(c2ncc(cc2)Cl)CCN(C(C(=O)O)c2cnc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cn1)C(N1CCN(CC1)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C17H19ClN4O3/c1-25-15-5-2-12(10-20-15)16(17(23)24)22-8-6-21(7-9-22)14-4-3-13(18)11-19-14/h2-5,10-11,16H,6-9H2,1H3,(H,23,24)
• InChIKey: UCZSELIPBWYIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(6-methoxypyridin-3-yl)acetic acid
• IUPAC传统名: [4-(5-chloropyridin-2-yl)piperazin-1-yl](6-methoxypyridin-3-yl)acetic acid
• 别名: [4-(5-chloropyridin-2-yl)piperazin-1-yl](6-methoxypyridin-3-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 2.4158535
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.16801193
• LogD (pH = 7.4): -0.8231389
• Log P: 0.27333182
• 摩尔折射率: 94.5604 cm^3
• 极化性: 36.073036 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -6.08
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 5