4-{1-[1-(4-ethenylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 758622
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1)c1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H33N3O3/c1-2-19-3-5-20(6-4-19)23(28)26-13-9-22(10-14-26)25-11-7-21(8-12-25)24(29)27-15-17-30-18-16-27/h2-6,21-22H,1,7-18H2
• InChIKey: DUFYNFAYFGSNLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(4-ethenylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[1-(4-ethenylbenzoyl)piperidin-4-yl]piperidine-4-carbonyl}morpholine
• 别名: 4-(4-morpholinylcarbonyl)-1'-(4-vinylbenzoyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.7457399
• LogD (pH = 7.4): -0.23688334
• Log P: 1.5297662
• 摩尔折射率: 119.1392 cm^3
• 极化性: 45.53849 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4