1-[5-(methoxymethyl)thiophene-2-carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 420277
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C(=O)(c1sc(cc1)COC)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COCc1ccc(s1)C(=O)N1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C18H25N3O2S/c1-14-19-9-12-20(14)11-8-15-5-3-4-10-21(15)18(22)17-7-6-16(24-17)13-23-2/h6-7,9,12,15H,3-5,8,10-11,13H2,1-2H3
• InChIKey: IGYPLQWRVBWPDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)thiophene-2-carbonyl]-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-{[5-(methoxymethyl)-2-thienyl]carbonyl}-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1795504
• LogD (pH = 7.4): 1.947476
• Log P: 2.1924202
• 摩尔折射率: 96.2297 cm^3
• 极化性: 36.55813 Å^3
• 极化表面积: 47.36 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: 1.4
• LOG S: -2.93
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6