2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 480044
• 分子式: C30H36FN5O3
• 平均质量: 533.6369432
• 单一同位素质量: 533.28021826
• SMILES: c1(nc(c2c(OC)cccc2)ccc1C(=O)NCCCN1CCOCC1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C30H36FN5O3/c1-38-28-10-5-2-7-23(28)26-12-11-24(30(37)32-13-6-14-34-19-21-39-22-20-34)29(33-26)36-17-15-35(16-18-36)27-9-4-3-8-25(27)31/h2-5,7-12H,6,13-22H2,1H3,(H,32,37)
• InChIKey: KPUBRYSZBDRYBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-[3-(morpholin-4-yl)propyl]pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-[3-(4-morpholinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.24083
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.6650548
• LogD (pH = 7.4): 4.01295
• Log P: 4.148841
• 摩尔折射率: 152.5697 cm^3
• 极化性: 58.277466 Å^3
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.58
• LOG S: -6.15
• 极化表面积: 70.17 Å^2
• 可自由旋转的化学键: 8