4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carboxylic acid

• ChemBase编号: 654839
• 分子式: C14H15ClN2O4S2
• 平均质量: 374.8629
• 单一同位素质量: 374.01617665
• SMILES: S(=O)(=O)(c1sc2c(c1C)cc(cc2)Cl)N1CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)S(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
• InChI: InChI=1S/C14H15ClN2O4S2/c1-8-10-6-9(15)2-3-12(10)22-14(8)23(20,21)17-5-4-16-11(7-17)13(18)19/h2-3,6,11,16H,4-5,7H2,1H3,(H,18,19)
• InChIKey: QLDPTJXWGKLUSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-methyl-1-benzothiophen-2-yl)sulfonyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-(5-chloro-3-methyl-1-benzothiophen-2-ylsulfonyl)piperazine-2-carboxylic acid
• 别名: 4-[(5-chloro-3-methyl-1-benzothien-2-yl)sulfonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4622803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.092955366
• LogD (pH = 7.4): -0.4148118
• Log P: -0.087416045
• 摩尔折射率: 86.9406 cm^3
• 极化性: 36.042297 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.13
• LOG S: -7.53
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2