4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-(4-methoxyphenyl)pyridin-2-yl}thiomorpholine

• ChemBase编号: 640791
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: c1(c(nc(c2ccc(cc2)OC)cc1)N1CCSCC1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(n1)N1CCSCC1)C(=O)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C26H28N4O4S/c1-33-20-6-4-19(5-7-20)22-9-8-21(24(27-22)28-14-17-35-18-15-28)25(31)29-10-12-30(13-11-29)26(32)23-3-2-16-34-23/h2-9,16H,10-15,17-18H2,1H3
• InChIKey: FPHAPVHDUMEFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-(4-methoxyphenyl)pyridin-2-yl}thiomorpholine
• IUPAC传统名: 4-{3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-6-(4-methoxyphenyl)pyridin-2-yl}thiomorpholine
• 别名: 4-[3-{[4-(2-furoyl)-1-piperazinyl]carbonyl}-6-(4-methoxyphenyl)-2-pyridinyl]thiomorpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9206772
• LogD (pH = 7.4): 2.9802492
• Log P: 2.9810653
• 摩尔折射率: 137.4852 cm^3
• 极化性: 52.507954 Å^3
• 极化表面积: 79.12 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: 0
• Log P: 3.86
• LOG S: -5.29
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 4