2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 650575
• 分子式: C17H20ClN5O
• 平均质量: 345.8266
• 单一同位素质量: 345.13563797
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H20ClN5O/c1-2-19-17(24)14-4-3-7-20-16(14)23-10-8-22(9-11-23)15-6-5-13(18)12-21-15/h3-7,12H,2,8-11H2,1H3,(H,19,24)
• InChIKey: OINJCINZUYEVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.211114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.436652
• LogD (pH = 7.4): 2.6057563
• Log P: 2.6082687
• 摩尔折射率: 96.8769 cm^3
• 极化性: 35.457375 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.89
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4