1-(5-methylthiophene-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 736066
• 分子式: C18H20N4OS2
• 平均质量: 372.5076
• 单一同位素质量: 372.10785328
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)c2sc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCCC(C1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H20N4OS2/c1-13-4-5-16(25-13)18(23)22-7-2-3-14(9-22)17-19-6-8-21(17)10-15-11-24-12-20-15/h4-6,8,11-12,14H,2-3,7,9-10H2,1H3
• InChIKey: SDWDHIYMBBMXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-methylthiophene-2-carbonyl)-3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine
• 别名: 1-[(5-methyl-2-thienyl)carbonyl]-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3075435
• LogD (pH = 7.4): 2.9227688
• Log P: 2.9485986
• 摩尔折射率: 100.1092 cm^3
• 极化性: 37.648296 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: 1.4
• LOG S: -3.11
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4