1-(1,3-benzothiazole-6-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 327988
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: N1(C(=O)c2cc3scnc3cc2)C(C(=O)NCc2ncccc2)CNCC1
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1ccc2c(c1)scn2)NCc1ccccn1
• InChI: InChI=1S/C19H19N5O2S/c25-18(22-10-14-3-1-2-6-21-14)16-11-20-7-8-24(16)19(26)13-4-5-15-17(9-13)27-12-23-15/h1-6,9,12,16,20H,7-8,10-11H2,(H,22,25)
• InChIKey: RBCFUAIXTMPBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-benzothiazole-6-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 1-(1,3-benzothiazole-6-carbonyl)-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 1-(1,3-benzothiazol-6-ylcarbonyl)-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.076254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0194291
• LogD (pH = 7.4): 0.4038947
• Log P: 0.5704815
• 摩尔折射率: 101.2382 cm^3
• 极化性: 40.214184 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.09
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 4