4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase编号: 628442
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC(Cn2ncc(c2)C)CC1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C18H20N4OS2/c1-13-9-19-22(10-13)11-14-4-6-21(7-5-14)18(23)15-12-25-17(20-15)16-3-2-8-24-16/h2-3,8-10,12,14H,4-7,11H2,1H3
• InChIKey: ALYAUHXKBGCGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3294408
• LogD (pH = 7.4): 3.3295627
• Log P: 3.3295643
• 摩尔折射率: 122.0413 cm^3
• 极化性: 38.335587 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.82
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4