3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 668100
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2nc(cnc2C)C)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H31N5O3/c1-15-13-20-16(2)17(21-15)23-9-7-22(8-10-23)14-19(26)5-4-6-24(18(19)25)11-12-27-3/h13,26H,4-12,14H2,1-3H3
• InChIKey: DZXFXFKWZDFGJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442023
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.757128
• LogD (pH = 7.4): -1.0514687
• Log P: -0.5747107
• 摩尔折射率: 104.0064 cm^3
• 极化性: 39.769432 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.4
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6