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

• ChemBase编号: 392166
• 分子式: C20H23N3OS
• 平均质量: 353.48112
• 单一同位素质量: 353.15618337
• SMILES: C(=O)(N1C(CCn2c(ncc2)C)CCCC1)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc2c(c1)ccs2
• InChI: InChI=1S/C20H23N3OS/c1-15-21-9-12-22(15)11-7-18-4-2-3-10-23(18)20(24)17-5-6-19-16(14-17)8-13-25-19/h5-6,8-9,12-14,18H,2-4,7,10-11H2,1H3
• InChIKey: GWCBZJYMPZIUBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-5-carbonyl)-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(1-benzothiophene-5-carbonyl)-2-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(1-benzothien-5-ylcarbonyl)-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): 2.1344776
• LogD (pH = 7.4): 2.9024034
• Log P: 3.1473477
• 摩尔折射率: 101.3287 cm^3
• 极化性: 39.66057 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: 3.5
• LOG S: -4.77
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4