2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 707753
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)N1CCN(CC1)c1cnccc1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)SCC(=O)N1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H21N5OS/c1-14-4-5-16-17(11-14)22-19(21-16)26-13-18(25)24-9-7-23(8-10-24)15-3-2-6-20-12-15/h2-6,11-12H,7-10,13H2,1H3,(H,21,22)
• InChIKey: XGZYOBNIKXOBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[4-(pyridin-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-1-[4-(pyridin-3-yl)piperazin-1-yl]ethanone
• 别名: 5-methyl-2-({2-oxo-2-[4-(3-pyridinyl)-1-piperazinyl]ethyl}thio)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.663239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0738823
• LogD (pH = 7.4): 2.4064047
• Log P: 2.413019
• 摩尔折射率: 104.4814 cm^3
• 极化性: 40.840153 Å^3
• 极化表面积: 65.12 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: 2.73
• LOG S: -4.21
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4