1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 413916
• 分子式: C17H20N2O3S
• 平均质量: 332.4173
• 单一同位素质量: 332.11946351
• SMILES: n1(c(=O)cccc1)CC(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Cn1ccccc1=O
• InChI: InChI=1S/C17H20N2O3S/c20-15-5-1-2-8-19(15)12-16(21)18-9-6-13(7-10-18)17(22)14-4-3-11-23-14/h1-5,8,11,13,17,22H,6-7,9-10,12H2
• InChIKey: YXKDMOCXTQXQBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2-one
• 别名: 1-(2-{4-[hydroxy(2-thienyl)methyl]piperidin-1-yl}-2-oxoethyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.815287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8347127
• LogD (pH = 7.4): 0.8347125
• Log P: 0.8347127
• 摩尔折射率: 90.3572 cm^3
• 极化性: 34.04997 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 4