1-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 472494
• 分子式: C14H23N3O2S2
• 平均质量: 329.48132
• 单一同位素质量: 329.12316899
• SMILES: s1c(nnc1C)SCC(=O)N1CCC(C(C(C)C)O)CC1
• Canonical SMILES: CC(C(C1CCN(CC1)C(=O)CSc1nnc(s1)C)O)C
• InChI: InChI=1S/C14H23N3O2S2/c1-9(2)13(19)11-4-6-17(7-5-11)12(18)8-20-14-16-15-10(3)21-14/h9,11,13,19H,4-8H2,1-3H3
• InChIKey: DBEKQCZUFNQZLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: 2-methyl-1-(1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}piperidin-4-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 14.708902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.073611
• LogD (pH = 7.4): 1.0736133
• Log P: 1.0736133
• 摩尔折射率: 87.8666 cm^3
• 极化性: 33.49539 Å^3
• 极化表面积: 66.32 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.12
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5