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

• ChemBase编号: 708859
• 分子式: C28H28FN5O2S
• 平均质量: 517.6176232
• 单一同位素质量: 517.19477438
• SMILES: c1(c(C(=O)N(Cc2ncsc2)C)ccc(n1)c1c(OC)cccc1)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1c1ccc(c(n1)N1CCN(CC1)c1ccccc1F)C(=O)N(Cc1ncsc1)C
• InChI: InChI=1S/C28H28FN5O2S/c1-32(17-20-18-37-19-30-20)28(35)22-11-12-24(21-7-3-6-10-26(21)36-2)31-27(22)34-15-13-33(14-16-34)25-9-5-4-8-23(25)29/h3-12,18-19H,13-17H2,1-2H3
• InChIKey: IWXIPYJOQKSULJ-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-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(2-fluorophenyl)piperazin-1-yl]-6-(2-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)pyridine-3-carboxamide
• 别名: 2-[4-(2-fluorophenyl)-1-piperazinyl]-6-(2-methoxyphenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.968064
• LogD (pH = 7.4): 4.9770355
• Log P: 4.977151
• 摩尔折射率: 144.8062 cm^3
• 极化性: 54.950306 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: 3.89
• LOG S: -6.73
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6