2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 346306
• 分子式: C19H21N3OS2
• 平均质量: 371.51954
• 单一同位素质量: 371.11260431
• SMILES: n1c(sc2c1cc(C(=O)NC1CN(Cc3sccc3)CCC1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NC1CCCN(C1)Cc1cccs1
• InChI: InChI=1S/C19H21N3OS2/c1-13-20-17-10-14(6-7-18(17)25-13)19(23)21-15-4-2-8-22(11-15)12-16-5-3-9-24-16/h3,5-7,9-10,15H,2,4,8,11-12H2,1H3,(H,21,23)
• InChIKey: BHSODXOUXROYMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thiophen-2-ylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide
• 别名: 2-methyl-N-[1-(2-thienylmethyl)piperidin-3-yl]-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.709918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0961399
• LogD (pH = 7.4): 2.8399131
• Log P: 3.4324164
• 摩尔折射率: 102.2773 cm^3
• 极化性: 40.303024 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4