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

• ChemBase编号: 512413
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)N2CCC(c3ncc[nH]3)CC2)c(c(sc1)C)CC
• Canonical SMILES: CCc1c(C)scc1C(=O)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C16H21N3OS/c1-3-13-11(2)21-10-14(13)16(20)19-8-4-12(5-9-19)15-17-6-7-18-15/h6-7,10,12H,3-5,8-9H2,1-2H3,(H,17,18)
• InChIKey: HXNNLDJZLCQGFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896138
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.161572
• LogD (pH = 7.4): 2.884581
• Log P: 2.929828
• 摩尔折射率: 85.9258 cm^3
• 极化性: 32.08176 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3