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

• ChemBase编号: 537763
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: s1c(nnc1C)SCCCNC(=O)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C18H24N4OS2/c1-13-21-22-18(25-13)24-10-4-9-20-17(23)15-6-2-5-14(11-15)16-7-3-8-19-12-16/h2,5-6,11,16,19H,3-4,7-10,12H2,1H3,(H,20,23)
• InChIKey: YWXPMDDEUIBUPC-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}-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-3-(piperidin-3-yl)benzamide
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 15.014069
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0170965
• LogD (pH = 7.4): -0.27496764
• 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