4-(1H-imidazol-1-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}butan-1-one

• ChemBase编号: 589809
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C(=O)CCCn2cncc2)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)CCCn1cncc1
• InChI: InChI=1S/C18H25N3OS/c22-18(7-3-11-20-13-10-19-15-20)21-12-2-1-5-16(21)8-9-17-6-4-14-23-17/h4,6,10,13-16H,1-3,5,7-9,11-12H2
• InChIKey: XKVVSWDERONMJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(imidazol-1-yl)-1-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}butan-1-one
• 别名: 1-[4-(1H-imidazol-1-yl)butanoyl]-2-[2-(2-thienyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4703715
• LogD (pH = 7.4): 2.934538
• Log P: 3.0032363
• 摩尔折射率: 93.8888 cm^3
• 极化性: 36.12377 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7