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

• ChemBase编号: 664775
• 分子式: C18H28N4S
• 平均质量: 332.50672
• 单一同位素质量: 332.20346792
• SMILES: c1(cc(sc1)CN(CCn1nccc1)CC)CN1CCCCC1
• Canonical SMILES: CCN(Cc1scc(c1)CN1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C18H28N4S/c1-2-20(11-12-22-10-6-7-19-22)15-18-13-17(16-23-18)14-21-8-4-3-5-9-21/h6-7,10,13,16H,2-5,8-9,11-12,14-15H2,1H3
• InChIKey: BKYBDOPMWCSVAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.2634652
• LogD (pH = 7.4): 1.1333973
• Log P: 3.2056758
• 摩尔折射率: 109.9163 cm^3
• 极化性: 37.87904 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.25
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8