1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 825682
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CSC)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C15H26N4OS/c1-17(2)10-11-19-9-6-16-15(19)13-4-7-18(8-5-13)14(20)12-21-3/h6,9,13H,4-5,7-8,10-12H2,1-3H3
• InChIKey: JSTUHZIGDBDORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(methylthio)acetyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.04

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.94888
• LogD (pH = 7.4): -0.9839457
• Log P: 0.54725593
• 摩尔折射率: 88.847 cm^3
• 极化性: 34.22894 Å^3
• 极化表面积: 41.37 Å^2