1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 587936
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(C(=O)CCc2sccc2)C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCc1cccs1
• InChI: InChI=1S/C18H25N3OS/c1-15-19-10-13-20(15)12-9-16-5-2-3-11-21(16)18(22)8-7-17-6-4-14-23-17/h4,6,10,13-14,16H,2-3,5,7-9,11-12H2,1H3
• InChIKey: DXEQKAMPHVKERU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(2-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.596068
• LogD (pH = 7.4): 2.363994
• Log P: 2.6089382
• 摩尔折射率: 93.6849 cm^3
• 极化性: 36.046913 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.79
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6