2-[4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-1-yl]acetamide

• ChemBase编号: 474368
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: C1(C(=O)N(Cc2cc(OC)ccc2)CCC1)(CN1CCN(CC(=O)N)CC1)O
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CN1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C20H30N4O4/c1-28-17-5-2-4-16(12-17)13-24-7-3-6-20(27,19(24)26)15-23-10-8-22(9-11-23)14-18(21)25/h2,4-5,12,27H,3,6-11,13-15H2,1H3,(H2,21,25)
• InChIKey: FBWHTXVTABZMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-1-yl]acetamide
• IUPAC传统名: 2-[4-({3-hydroxy-1-[(3-methoxyphenyl)methyl]-2-oxopiperidin-3-yl}methyl)piperazin-1-yl]acetamide
• 别名: 2-(4-{[3-hydroxy-1-(3-methoxybenzyl)-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.441064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9868279
• LogD (pH = 7.4): -1.2344699
• Log P: -0.60286593
• 摩尔折射率: 106.2643 cm^3
• 极化性: 41.43746 Å^3
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.79
• 极化表面积: 99.34 Å^2
• 可自由旋转的化学键: 7