ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 570254
• 分子式: C19H30N4S
• 平均质量: 346.5333
• 单一同位素质量: 346.21911798
• SMILES: c1(cn(nc1)CC)CN(Cc1sc(cc1)CN1CCCCC1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)CN1CCCCC1)Cc1cnn(c1)CC
• InChI: InChI=1S/C19H30N4S/c1-3-21(13-17-12-20-23(4-2)14-17)15-18-8-9-19(24-18)16-22-10-6-5-7-11-22/h8-9,12,14H,3-7,10-11,13,15-16H2,1-2H3
• InChIKey: WCAGZQNQYRVFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-ethyl-1H-pyrazol-4-yl)methyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: ethyl[(1-ethylpyrazol-4-yl)methyl]{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-{[5-(piperidin-1-ylmethyl)-2-thienyl]methyl}ethanamine

理论计算性质

Provided by Chembridge

• LOG S: -3.34
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3
• 质子供体: 0
• Log P: 3.07

JChem

• 摩尔折射率: 114.9726 cm^3
• 极化性: 39.720966 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4539229
• LogD (pH = 7.4): 1.7664013
• Log P: 3.6176753