1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one

• ChemBase编号: 348862
• 分子式: C16H19ClN4OS
• 平均质量: 350.86626
• 单一同位素质量: 350.09680993
• SMILES: c1(CC(=O)N2CCN(c3ncc(cc3)Cl)CC2)sc(nc1C)C
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C16H19ClN4OS/c1-11-14(23-12(2)19-11)9-16(22)21-7-5-20(6-8-21)15-4-3-13(17)10-18-15/h3-4,10H,5-9H2,1-2H3
• InChIKey: DGSBIZSYWIQDBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-(dimethyl-1,3-thiazol-5-yl)ethanone
• 别名: 1-(5-chloro-2-pyridinyl)-4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9820485
• LogD (pH = 7.4): 2.0156949
• Log P: 2.0161402
• 摩尔折射率: 92.5159 cm^3
• 极化性: 34.914696 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.05
• LOG S: -3.51
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3