N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 527935
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: N1(c2c(CNC(=O)c3cscc3)cccn2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cscc1
• InChI: InChI=1S/C16H19N3O2S/c20-14-4-2-7-19(10-14)15-12(3-1-6-17-15)9-18-16(21)13-5-8-22-11-13/h1,3,5-6,8,11,14,20H,2,4,7,9-10H2,(H,18,21)
• InChIKey: WJWCYOSOMDEHCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.575361
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1329805
• LogD (pH = 7.4): 1.7897507
• Log P: 1.8127687
• 摩尔折射率: 87.8402 cm^3
• 极化性: 32.624195 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.62
• LOG S: -4.25
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 4