N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide

• ChemBase编号: 589487
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: N1(c2c(CNC(=O)Cc3sccc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)Cc1cccs1
• InChI: InChI=1S/C17H21N3O2S/c21-14-5-2-8-20(12-14)17-13(4-1-7-18-17)11-19-16(22)10-15-6-3-9-23-15/h1,3-4,6-7,9,14,21H,2,5,8,10-12H2,(H,19,22)
• InChIKey: NCXLSDPUIUKKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2-(thiophen-2-yl)acetamide
• 别名: N-{[2-(3-hydroxy-1-piperidinyl)-3-pyridinyl]methyl}-2-(2-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.699739
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2455366
• LogD (pH = 7.4): 1.9023519
• Log P: 1.9253736
• 摩尔折射率: 91.6757 cm^3
• 极化性: 34.65918 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5