2-(5-acetylthiophen-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 702020
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(scc(c1)CC(=O)N1CCC(c2ncc(cc2)C)(CC1)O)C(=O)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-13-3-4-17(20-11-13)19(24)5-7-21(8-6-19)18(23)10-15-9-16(14(2)22)25-12-15/h3-4,9,11-12,24H,5-8,10H2,1-2H3
• InChIKey: LTRQMHVOXFIZDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-(4-{2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 13.38479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2512432
• LogD (pH = 7.4): 1.3680998
• Log P: 1.3698332
• 摩尔折射率: 97.0127 cm^3
• 极化性: 37.19984 Å^3
• 极化表面积: 70.5 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: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.42
• 极化表面积: 70.5 Å^2
• 可自由旋转的化学键: 4