1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 486259
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)CCCc1cccs1
• InChI: InChI=1S/C17H23N3OS/c1-19-12-9-18-17(19)14-7-10-20(11-8-14)16(21)6-2-4-15-5-3-13-22-15/h3,5,9,12-14H,2,4,6-8,10-11H2,1H3
• InChIKey: BCBPKISTUQTXFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.855505
• LogD (pH = 7.4): 2.5187619
• Log P: 2.5513952
• 摩尔折射率: 89.3155 cm^3
• 极化性: 34.20386 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.37
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5