1-(5-ethylthiophene-3-carbonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine

• ChemBase编号: 437813
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C(C)C)CCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C18H25N3OS/c1-4-16-10-15(12-23-16)18(22)20-8-5-6-14(11-20)17-19-7-9-21(17)13(2)3/h7,9-10,12-14H,4-6,8,11H2,1-3H3
• InChIKey: AFPNLTMQKPPFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethylthiophene-3-carbonyl)-3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 1-(5-ethylthiophene-3-carbonyl)-3-(1-isopropylimidazol-2-yl)piperidine
• 别名: 1-[(5-ethyl-3-thienyl)carbonyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9142933
• LogD (pH = 7.4): 3.5419626
• Log P: 3.5693731
• 摩尔折射率: 94.7177 cm^3
• 极化性: 35.760113 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: 2.61
• LOG S: -3.85
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4