2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide

• ChemBase编号: 735634
• 分子式: C16H18ClFN4O2S
• 平均质量: 384.8561232
• 单一同位素质量: 384.08230274
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2c(c(ccc2Cl)OC)F)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1scc(n1)C(=O)N)Cl
• InChI: InChI=1S/C16H18ClFN4O2S/c1-24-13-3-2-11(17)10(14(13)18)8-21-4-6-22(7-5-21)16-20-12(9-25-16)15(19)23/h2-3,9H,4-8H2,1H3,(H2,19,23)
• InChIKey: RJVHVRMWAIBURE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(6-chloro-2-fluoro-3-methoxybenzyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5024674
• LogD (pH = 7.4): 2.8155992
• Log P: 2.8214912
• 摩尔折射率: 96.0218 cm^3
• 极化性: 35.899033 Å^3
• 极化表面积: 71.69 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: 1
• Log P: 2.49
• LOG S: -4.13
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5