2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase编号: 587311
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(sc(nn1)CCC)NC(=O)CN1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CCCc1nnc(s1)NC(=O)CN1CCC(CC1)(O)c1ccccn1
• InChI: InChI=1S/C17H23N5O2S/c1-2-5-15-20-21-16(25-15)19-14(23)12-22-10-7-17(24,8-11-22)13-6-3-4-9-18-13/h3-4,6,9,24H,2,5,7-8,10-12H2,1H3,(H,19,21,23)
• InChIKey: VAINTXGQMHCECV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
• 别名: 2-(4-hydroxy-4-pyridin-2-ylpiperidin-1-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.302053
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.53427637
• LogD (pH = 7.4): 0.9547663
• Log P: 0.96439934
• 摩尔折射率: 98.5207 cm^3
• 极化性: 36.939533 Å^3
• 极化表面积: 91.24 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: 6
• 质子供体: 2
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 6