4-(2,2-dimethylpropyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 724954
• 分子式: C21H36N4O4
• 平均质量: 408.53494
• 单一同位素质量: 408.27365565
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCC(C(=O)N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)N1CCOCC1)CC1C(=O)NCCN1CC(C)(C)C
• InChI: InChI=1S/C21H36N4O4/c1-21(2,3)15-25-9-6-22-19(27)17(25)14-18(26)23-7-4-16(5-8-23)20(28)24-10-12-29-13-11-24/h16-17H,4-15H2,1-3H3,(H,22,27)
• InChIKey: VPBZNQCCPMMBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-3-{2-[4-(morpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-(2,2-dimethylpropyl)-3-{2-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.262617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0957384
• LogD (pH = 7.4): -0.6111475
• Log P: -0.40195313
• 摩尔折射率: 110.1818 cm^3
• 极化性: 43.107777 Å^3
• 极化表面积: 82.19 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: 1
• Log P: 0.22
• LOG S: 0.21
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5