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

• ChemBase编号: 444496
• 分子式: C15H19N5O2S2
• 平均质量: 365.47366
• 单一同位素质量: 365.09801687
• SMILES: s1c(nnc1N)SCC(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CSc1nnc(s1)N
• InChI: InChI=1S/C15H19N5O2S2/c16-14-18-19-15(24-14)23-10-13(21)20-6-2-4-12(8-20)22-9-11-3-1-5-17-7-11/h1,3,5,7,12H,2,4,6,8-10H2,(H2,16,18)
• InChIKey: KYYFGARMDMSEHV-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-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 5-({2-oxo-2-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450417
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.58838177
• LogD (pH = 7.4): 0.64770633
• Log P: 0.64853173
• 摩尔折射率: 96.3533 cm^3
• 极化性: 36.129673 Å^3
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.58
• 极化表面积: 94.23 Å^2
• 可自由旋转的化学键: 6