1-(4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 847599
• 分子式: C16H28N4OS
• 平均质量: 324.48472
• 单一同位素质量: 324.19838254
• SMILES: c1(n(ccn1)CCN(C)C)C1CCN(C(=O)CCSC)CC1
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C16H28N4OS/c1-18(2)11-12-20-10-7-17-16(20)14-4-8-19(9-5-14)15(21)6-13-22-3/h7,10,14H,4-6,8-9,11-13H2,1-3H3
• InChIKey: JHBMDEMPCVDLLX-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)-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-(4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-3-(methylsulfanyl)propan-1-one
• 别名: N,N-dimethyl-2-(2-{1-[3-(methylthio)propanoyl]-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: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -2.33

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5043113
• LogD (pH = 7.4): -0.5393771
• Log P: 0.99182457
• 摩尔折射率: 93.448 cm^3
• 极化性: 36.066696 Å^3
• 极化表面积: 41.37 Å^2