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

• ChemBase编号: 525621
• 分子式: C17H26N4S
• 平均质量: 318.48014
• 单一同位素质量: 318.18781785
• SMILES: c1(cc(sc1)CN(CCn1cncc1)C)CN1CCCCC1
• Canonical SMILES: CN(Cc1scc(c1)CN1CCCCC1)CCn1cncc1
• InChI: InChI=1S/C17H26N4S/c1-19(9-10-21-8-5-18-15-21)13-17-11-16(14-22-17)12-20-6-3-2-4-7-20/h5,8,11,14-15H,2-4,6-7,9-10,12-13H2,1H3
• InChIKey: JESZMQXPRRFZJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.073609
• LogD (pH = 7.4): 0.4971581
• Log P: 2.526214
• 摩尔折射率: 94.1158 cm^3
• 极化性: 36.04188 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: 2.17
• LOG S: -2.37
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7