3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 850596
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCC(CC1)(c1ncccc1)O
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)N1CCC(CC1)(O)c1ccccn1)C
• InChI: InChI=1S/C20H30N4O3/c1-15(2)14-24-12-9-22-19(26)16(24)13-18(25)23-10-6-20(27,7-11-23)17-5-3-4-8-21-17/h3-5,8,15-16,27H,6-7,9-14H2,1-2H3,(H,22,26)
• InChIKey: NLDFFWFVNZUHLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-hydroxy-4-(pyridin-2-yl)piperidin-1-yl]-2-oxoethyl}-4-(2-methylpropyl)piperazin-2-one
• 别名: 3-{2-[4-hydroxy-4-(2-pyridinyl)-1-piperidinyl]-2-oxoethyl}-4-isobutyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.283132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0075715
• LogD (pH = 7.4): -0.4079832
• Log P: -0.14049438
• 摩尔折射率: 102.4093 cm^3
• 极化性: 40.168457 Å^3
• 极化表面积: 85.77 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: 2
• Log P: 0.23
• LOG S: -1.68
• 极化表面积: 85.77 Å^2
• 可自由旋转的化学键: 4