1-{4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 818097
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)cc(sc1)C(=O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H20N2O3S/c1-12-3-4-16(19-10-12)18(23)5-7-20(8-6-18)17(22)14-9-15(13(2)21)24-11-14/h3-4,9-11,23H,5-8H2,1-2H3
• InChIKey: USERBMDMFOXBEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]thiophen-2-yl}ethanone
• 别名: 1-(4-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.379254
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2710779
• LogD (pH = 7.4): 1.3879344
• Log P: 1.3896679
• 摩尔折射率: 92.9613 cm^3
• 极化性: 35.16816 Å^3
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.13
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 3