4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}morpholine

• ChemBase编号: 447150
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: c1(c(C(=O)N2CCOCC2)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N1CCOCC1
• InChI: InChI=1S/C27H29FN4O3/c1-34-25-9-5-2-6-20(25)23-11-10-21(27(33)32-16-18-35-19-17-32)26(29-23)31-14-12-30(13-15-31)24-8-4-3-7-22(24)28/h2-11H,12-19H2,1H3
• InChIKey: ATSUBUWWRJSJSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}morpholine
• IUPAC传统名: 4-{2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)pyridine-3-carbonyl}morpholine
• 别名: 4-{[2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-3-pyridinyl]carbonyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.284977
• LogD (pH = 7.4): 4.2937994
• Log P: 4.293913
• 摩尔折射率: 134.5819 cm^3
• 极化性: 51.22793 Å^3
• 极化表面积: 58.14 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: 4
• 质子供体: 0
• Log P: 3.52
• LOG S: -5.44
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4