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

• ChemBase编号: 394637
• 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(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C18H20N4OS2/c1-13-19-6-9-22(13)11-14-4-7-21(8-5-14)18(23)15-12-25-17(20-15)16-3-2-10-24-16/h2-3,6,9-10,12,14H,4-5,7-8,11H2,1H3
• InChIKey: VBHUUTOEIMVTSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[(2-methylimidazol-1-yl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 4-[(2-methyl-1H-imidazol-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): 1.6038945
• LogD (pH = 7.4): 2.3722591
• Log P: 2.6165535
• 摩尔折射率: 110.3889 cm^3
• 极化性: 38.34143 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: 1.48
• LOG S: -3.18
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4