N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase编号: 564408
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(c(cn1)C)O)C)C(C)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1ncc(c(c1C)O)C
• InChI: InChI=1S/C17H26N4O3/c1-10(2)21-6-5-18-17(24)14(21)7-15(22)20-9-13-12(4)16(23)11(3)8-19-13/h8,10,14H,5-7,9H2,1-4H3,(H,18,24)(H,19,23)(H,20,22)
• InChIKey: VCQRZUZIBXSEEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• 别名: N-[(4-hydroxy-3,5-dimethylpyridin-2-yl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.793289
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2355951
• LogD (pH = 7.4): 0.17459305
• Log P: 0.34198007
• 摩尔折射率: 91.235 cm^3
• 极化性: 35.217182 Å^3
• 极化表面积: 94.56 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: 5
• 质子供体: 3
• Log P: 1.64
• LOG S: -3.04
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 5