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

• ChemBase编号: 684666
• 分子式: C19H31N5O3
• 平均质量: 377.48114
• 单一同位素质量: 377.24268988
• SMILES: c1(N2CCN(CC3(C(=O)N(CCC3)CCOC)O)CC2)nc(cc(n1)C)C
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C19H31N5O3/c1-15-13-16(2)21-18(20-15)24-9-7-22(8-10-24)14-19(26)5-4-6-23(17(19)25)11-12-27-3/h13,26H,4-12,14H2,1-3H3
• InChIKey: KEAVFCFUXQNROF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442018
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.1525536
• LogD (pH = 7.4): -0.44292262
• Log P: 0.021452244
• 摩尔折射率: 104.617 cm^3
• 极化性: 39.769466 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: 1.19
• LOG S: -2.97
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 6