N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 685954
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c1(c(nns1)C)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1snnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-10-13(23-19-18-10)15(22)17-8-11-4-2-6-16-14(11)20-7-3-5-12(21)9-20/h2,4,6,12,21H,3,5,7-9H2,1H3,(H,17,22)
• InChIKey: ZAARWQXRXCOUOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.445081
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2050823
• LogD (pH = 7.4): 0.86150515
• Log P: 0.884874
• 摩尔折射率: 89.408 cm^3
• 极化性: 32.73104 Å^3
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.79
• 极化表面积: 91.24 Å^2
• 可自由旋转的化学键: 4