1-(1-benzothiophene-5-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

• ChemBase编号: 557229
• 分子式: C18H19N3OS2
• 平均质量: 357.49296
• 单一同位素质量: 357.09695424
• SMILES: n1c(csc1C)CN1CCN(C(=O)c2cc3c(scc3)cc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C18H19N3OS2/c1-13-19-16(12-24-13)11-20-5-7-21(8-6-20)18(22)15-2-3-17-14(10-15)4-9-23-17/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: JGFMAWQBGOVBAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-5-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• IUPAC传统名: 1-(1-benzothiophene-5-carbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine
• 别名: 1-(1-benzothien-5-ylcarbonyl)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.392986
• LogD (pH = 7.4): 2.5792096
• Log P: 2.582185
• 摩尔折射率: 98.0595 cm^3
• 极化性: 38.453667 Å^3
• 极化表面积: 36.44 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: 2.93
• LOG S: -4.31
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3