N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-4H-thieno[3,2-b]pyrrole-5-carboxamide

• ChemBase编号: 685050
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1([nH]c2c(c1)scc2)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H20N4O2S/c23-13-4-2-7-22(11-13)17-12(3-1-6-19-17)10-20-18(24)15-9-16-14(21-15)5-8-25-16/h1,3,5-6,8-9,13,21,23H,2,4,7,10-11H2,(H,20,24)
• InChIKey: CTSGCHJSRZXJOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.845939
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2578356
• LogD (pH = 7.4): 1.9132577
• Log P: 1.9376379
• 摩尔折射率: 98.5883 cm^3
• 极化性: 37.792385 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 2.39
• LOG S: -4.91
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4