1-(4-ethyl-5-methylthiophene-3-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 847602
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: c1(C(=O)N2C(CCn3c(ncc3)C)CCCC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C19H27N3OS/c1-4-17-14(2)24-13-18(17)19(23)22-10-6-5-7-16(22)8-11-21-12-9-20-15(21)3/h9,12-13,16H,4-8,10-11H2,1-3H3
• InChIKey: LQYXJPXJKZSBRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6427455
• LogD (pH = 7.4): 3.4106715
• Log P: 3.6556156
• 摩尔折射率: 99.7929 cm^3
• 极化性: 37.520184 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5