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

• ChemBase编号: 768078
• 分子式: C20H36N4O3
• 平均质量: 380.52484
• 单一同位素质量: 380.27874103
• SMILES: C(C1N(CC(C)(C)C)CCNC1=O)C(=O)N1CCC(N2CCOCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOCC1)CC1C(=O)NCCN1CC(C)(C)C
• InChI: InChI=1S/C20H36N4O3/c1-20(2,3)15-24-9-6-21-19(26)17(24)14-18(25)23-7-4-16(5-8-23)22-10-12-27-13-11-22/h16-17H,4-15H2,1-3H3,(H,21,26)
• InChIKey: GPMYOCKNOGFOMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.303008
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.69741
• LogD (pH = 7.4): -0.6094042
• Log P: -0.08866717
• 摩尔折射率: 105.6354 cm^3
• 极化性: 41.55312 Å^3
• 极化表面积: 65.12 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: 1.11
• LOG S: 0.65
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5