N-(2,1,3-benzothiadiazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

• ChemBase编号: 756770
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(NC(=O)N3CCN(Cc4ncccc4C)CC3)cccc2nsn1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)Nc1cccc2c1nsn2
• InChI: InChI=1S/C18H20N6OS/c1-13-4-3-7-19-16(13)12-23-8-10-24(11-9-23)18(25)20-14-5-2-6-15-17(14)22-26-21-15/h2-7H,8-12H2,1H3,(H,20,25)
• InChIKey: NDXOCBOACCFPCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-4-yl)-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide
• 别名: N-2,1,3-benzothiadiazol-4-yl-4-[(3-methylpyridin-2-yl)methyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.42665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9137101
• LogD (pH = 7.4): 2.4053075
• Log P: 2.4172053
• 摩尔折射率: 102.8983 cm^3
• 极化性: 39.432816 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -1.5
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 3