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

• ChemBase编号: 693182
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCN(C(=O)c2occc2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H24N4O4/c25-19(17-4-2-12-28-17)23-6-8-24(9-7-23)20(26)18(16-3-1-5-21-15-16)22-10-13-27-14-11-22/h1-5,12,15,18H,6-11,13-14H2
• InChIKey: PHIBYQGHXWWFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[4-(2-furoyl)-1-piperazinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3782942
• LogD (pH = 7.4): -0.20544703
• Log P: -0.20274618
• 摩尔折射率: 102.3465 cm^3
• 极化性: 39.162586 Å^3
• 极化表面积: 79.12 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: -0.22
• LOG S: -1.82
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4