2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 825650
• 分子式: C29H30FN5O2S
• 平均质量: 531.6442032
• 单一同位素质量: 531.21042445
• SMILES: c1(c(nc(c2c(OC)cccc2)cc1)N1CCN(c2c(F)cccc2)CC1)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C29H30FN5O2S/c1-20(28-31-14-19-38-28)33(2)29(36)22-12-13-24(21-8-4-7-11-26(21)37-3)32-27(22)35-17-15-34(16-18-35)25-10-6-5-9-23(25)30/h4-14,19-20H,15-18H2,1-3H3
• InChIKey: LHPBFRIOKGHIPI-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-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.528524
• LogD (pH = 7.4): 5.537494
• Log P: 5.53761
• 摩尔折射率: 149.1493 cm^3
• 极化性: 56.792526 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.2
• LOG S: -6.85
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6