dimethyl({2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine

• ChemBase编号: 380093
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(C2CN(C(=O)c3oc(cc3)CSC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-21(2)11-12-22-10-8-20-18(22)15-5-4-9-23(13-15)19(24)17-7-6-16(25-17)14-26-3/h6-8,10,15H,4-5,9,11-14H2,1-3H3
• InChIKey: WHKZNQHFUYPPNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[2-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-3-yl)imidazol-1-yl]ethyl})amine
• 别名: N,N-dimethyl-2-[2-(1-{5-[(methylthio)methyl]-2-furoyl}piperidin-3-yl)-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): -1.8456494
• LogD (pH = 7.4): 0.10982329
• Log P: 1.6391323
• 摩尔折射率: 106.8012 cm^3
• 极化性: 40.481358 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7