2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 393382
• 分子式: C14H17N5O2S2
• 平均质量: 351.44708
• 单一同位素质量: 351.08236681
• SMILES: s1c(nnc1N)SCC(=O)N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccnc1)CSc1nnc(s1)N
• InChI: InChI=1S/C14H17N5O2S2/c15-13-17-18-14(23-13)22-9-12(20)19-6-3-10(4-7-19)21-11-2-1-5-16-8-11/h1-2,5,8,10H,3-4,6-7,9H2,(H2,15,17)
• InChIKey: HRUWFWXQTMGDMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[4-(pyridin-3-yloxy)piperidin-1-yl]ethanone
• 别名: 5-({2-oxo-2-[4-(pyridin-3-yloxy)piperidin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.08943804
• LogD (pH = 7.4): 0.15673313
• Log P: 0.15768081
• 摩尔折射率: 91.4702 cm^3
• 极化性: 34.292133 Å^3
• 极化表面积: 94.23 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: 1.65
• LOG S: -3.17
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 5