[(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 498635
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(n(ccn1)CC)CN(Cc1scc(c1)CN1CCCCC1)C
• Canonical SMILES: CCn1ccnc1CN(Cc1scc(c1)CN1CCCCC1)C
• InChI: InChI=1S/C18H28N4S/c1-3-22-10-7-19-18(22)14-20(2)13-17-11-16(15-23-17)12-21-8-5-4-6-9-21/h7,10-11,15H,3-6,8-9,12-14H2,1-2H3
• InChIKey: WXJXCZZFAJBKGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl){[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl){[4-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[4-(piperidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.030892
• LogD (pH = 7.4): 1.543493
• Log P: 2.8789403
• 摩尔折射率: 98.715 cm^3
• 极化性: 37.88247 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.91
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7