2-(morpholin-4-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 757352
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c25-20(24-8-6-22(7-9-24)18-3-12-26-13-4-18)19(17-2-1-5-21-16-17)23-10-14-27-15-11-23/h1-2,5,16,18-19H,3-4,6-15H2
• InChIKey: LFWDUAUUULOZOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 2-(morpholin-4-yl)-1-[4-(oxan-4-yl)piperazin-1-yl]-2-(pyridin-3-yl)ethanone
• 别名: 4-{2-oxo-1-(3-pyridinyl)-2-[4-(tetrahydro-2H-pyran-4-yl)-1-piperazinyl]ethyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.652248
• LogD (pH = 7.4): -0.85443604
• Log P: -0.3828755
• 摩尔折射率: 103.4894 cm^3
• 极化性: 40.51663 Å^3
• 极化表面积: 58.14 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.95
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4