ethyl 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 444941
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: c12c(CN3CCN(c4c(C(=O)OCC)cccn4)CC3)cccc2nsn1
• Canonical SMILES: CCOC(=O)c1cccnc1N1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C19H21N5O2S/c1-2-26-19(25)15-6-4-8-20-18(15)24-11-9-23(10-12-24)13-14-5-3-7-16-17(14)22-27-21-16/h3-8H,2,9-13H2,1H3
• InChIKey: FPMCACSANHRYPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2303414
• LogD (pH = 7.4): 3.4405184
• Log P: 3.5335815
• 摩尔折射率: 106.5622 cm^3
• 极化性: 40.897602 Å^3
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.86
• LOG S: -3.43
• 极化表面积: 71.45 Å^2
• 可自由旋转的化学键: 6