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

• ChemBase编号: 443287
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: s1c(C(=O)NCc2c(N3CC(O)CCC3)nccc2)ccc1C(=O)C
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C18H21N3O3S/c1-12(22)15-6-7-16(25-15)18(24)20-10-13-4-2-8-19-17(13)21-9-3-5-14(23)11-21/h2,4,6-8,14,23H,3,5,9-11H2,1H3,(H,20,24)
• InChIKey: SEFFXBILPZDLBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.202534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9555087
• LogD (pH = 7.4): 1.6122766
• Log P: 1.635295
• 摩尔折射率: 97.8112 cm^3
• 极化性: 36.40433 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -4.37
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5