3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)propanamide

• ChemBase编号: 641762
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c1(NC(=O)CCN2CCN(CCc3ccncc3)CC2)nccs1
• Canonical SMILES: O=C(Nc1nccs1)CCN1CCN(CC1)CCc1ccncc1
• InChI: InChI=1S/C17H23N5OS/c23-16(20-17-19-7-14-24-17)4-9-22-12-10-21(11-13-22)8-3-15-1-5-18-6-2-15/h1-2,5-7,14H,3-4,8-13H2,(H,19,20,23)
• InChIKey: IBAIKMCCYASDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• IUPAC传统名: 3-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)propanamide
• 别名: 3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-N-1,3-thiazol-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 10.770013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4108843
• LogD (pH = 7.4): 0.4936391
• Log P: 1.3250917
• 摩尔折射率: 96.9919 cm^3
• 极化性: 36.833702 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.76
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7