N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide

• ChemBase编号: 834889
• 分子式: C17H20N6OS2
• 平均质量: 388.5103
• 单一同位素质量: 388.11400129
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CSc2n(cnn2)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CSc1nncn1C
• InChI: InChI=1S/C17H20N6OS2/c1-22-11-18-21-17(22)25-10-15(24)19-12-5-4-8-23(9-12)16-20-13-6-2-3-7-14(13)26-16/h2-3,6-7,11-12H,4-5,8-10H2,1H3,(H,19,24)
• InChIKey: JYKQELSTOFFKJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 14.921601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.213073
• LogD (pH = 7.4): 2.213648
• Log P: 2.2136555
• 摩尔折射率: 105.5818 cm^3
• 极化性: 40.49835 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -5.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5