N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(piperidin-3-yl)benzamide

• ChemBase编号: 832942
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: s1c(nnc1C)SCCCNC(=O)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C18H24N4OS2/c1-13-21-22-18(25-13)24-11-3-10-20-17(23)15-7-5-14(6-8-15)16-4-2-9-19-12-16/h5-8,16,19H,2-4,9-12H2,1H3,(H,20,23)
• InChIKey: VBXIXQFQPIWWJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-4-(piperidin-3-yl)benzamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-4-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.13798
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0193274
• LogD (pH = 7.4): -0.30803332
• Log P: 2.1990614
• 摩尔折射率: 106.3848 cm^3
• 极化性: 39.966545 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.41
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7