5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one

• ChemBase编号: 592518
• 分子式: C24H34N4O4
• 平均质量: 442.55116
• 单一同位素质量: 442.25800559
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(c3ccc(C(=O)C)cc3)CC2)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)N1CCN(CC1)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H34N4O4/c1-19(29)20-2-5-22(6-3-20)26-10-12-27(13-11-26)24(31)21-4-7-23(30)28(18-21)9-8-25-14-16-32-17-15-25/h2-3,5-6,21H,4,7-18H2,1H3
• InChIKey: JATXCKCAMFZSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• IUPAC传统名: 5-[4-(4-acetylphenyl)piperazine-1-carbonyl]-1-[2-(morpholin-4-yl)ethyl]piperidin-2-one
• 别名: 5-{[4-(4-acetylphenyl)-1-piperazinyl]carbonyl}-1-[2-(4-morpholinyl)ethyl]-2-piperidinone

理论计算性质

JChem

• 极化性: 47.138245 Å^3
• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.563398
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.67622864
• LogD (pH = 7.4): 0.16907917
• Log P: 0.2037283
• 摩尔折射率: 123.5021 cm^3

Provided by Chembridge

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: 0.01