4-cyclohexyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 517222
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: n1c(NC(=O)N2CC(=O)N(CC2)C2CCCCC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCCC1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2S/c25-16-13-23(11-12-24(16)15-9-5-2-6-10-15)19(26)21-18-20-17(22-27-18)14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,20,21,22,26)
• InChIKey: KXBLZPFDASJMFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-cyclohexyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 4-cyclohexyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.480866
• LogD (pH = 7.4): 3.4802132
• Log P: 3.4808755
• 摩尔折射率: 116.0426 cm^3
• 极化性: 39.901356 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -5.49
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3