2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 350758
• 分子式: C19H25N3OS2
• 平均质量: 375.5513
• 单一同位素质量: 375.14390444
• SMILES: n1c(sc2c1cc(C(=O)NC1CCN(CC1)C1CCSCC1)cc2)C
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)C(=O)NC1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C19H25N3OS2/c1-13-20-17-12-14(2-3-18(17)25-13)19(23)21-15-4-8-22(9-5-15)16-6-10-24-11-7-16/h2-3,12,15-16H,4-11H2,1H3,(H,21,23)
• InChIKey: BIVXBWDHCCFILT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[1-(thian-4-yl)piperidin-4-yl]-1,3-benzothiazole-5-carboxamide
• 别名: 2-methyl-N-[1-(tetrahydro-2H-thiopyran-4-yl)piperidin-4-yl]-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.726309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1627792
• LogD (pH = 7.4): 0.20810528
• Log P: 2.1903193
• 摩尔折射率: 105.4487 cm^3
• 极化性: 41.759926 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.87
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3