1-cyclohexyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 410578
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: n1c(c(sc1CC)CNC(=O)C1CCN(CC1)C1CCCCC1)C
• Canonical SMILES: CCc1sc(c(n1)C)CNC(=O)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C19H31N3OS/c1-3-18-21-14(2)17(24-18)13-20-19(23)15-9-11-22(12-10-15)16-7-5-4-6-8-16/h15-16H,3-13H2,1-2H3,(H,20,23)
• InChIKey: XZFWCVHPLVNDRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]piperidine-4-carboxamide
• 别名: 1-cyclohexyl-N-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.590147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5198294
• LogD (pH = 7.4): 0.30775374
• Log P: 2.9499602
• 摩尔折射率: 99.3673 cm^3
• 极化性: 38.678295 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -4.54
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5