1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 714160
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(C2CN(C(=O)CSC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CSCC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C15H26N4OS/c1-17(2)9-10-18-8-6-16-15(18)13-5-4-7-19(11-13)14(20)12-21-3/h6,8,13H,4-5,7,9-12H2,1-3H3
• InChIKey: ULHYTHJFQOQMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(methylsulfanyl)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(methylthio)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.78162
• LogD (pH = 7.4): -0.82614595
• Log P: 0.7031634
• 摩尔折射率: 88.693 cm^3
• 极化性: 34.22885 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 0.72
• LOG S: -2.08
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6