2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 710317
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: C(=O)(c1c(ccs1)C)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: Cc1nccn1CCC1CCCCN1C(=O)c1sccc1C
• InChI: InChI=1S/C17H23N3OS/c1-13-7-12-22-16(13)17(21)20-9-4-3-5-15(20)6-10-19-11-8-18-14(19)2/h7-8,11-12,15H,3-6,9-10H2,1-2H3
• InChIKey: XOTLOCRIZIBQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-(3-methylthiophene-2-carbonyl)piperidine
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[(3-methyl-2-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6847557
• LogD (pH = 7.4): 2.4526813
• Log P: 2.6976256
• 摩尔折射率: 89.9197 cm^3
• 极化性: 33.927963 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4