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

• ChemBase编号: 439581
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H26N4OS/c1-3-6-17-20-16(13-24-17)18(23)22-10-5-4-7-15(22)8-11-21-12-9-19-14(21)2/h9,12-13,15H,3-8,10-11H2,1-2H3
• InChIKey: NYTQVMZQYBKFEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(2-propyl-1,3-thiazole-4-carbonyl)piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(2-propyl-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): 1.5712631
• LogD (pH = 7.4): 2.339191
• Log P: 2.5841353
• 摩尔折射率: 96.4936 cm^3
• 极化性: 36.74339 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6