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

• ChemBase编号: 697968
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(cc(sc1)CN(Cc1ccncc1)CC)CN1CCCCC1
• Canonical SMILES: CCN(Cc1scc(c1)CN1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C19H27N3S/c1-2-21(13-17-6-8-20-9-7-17)15-19-12-18(16-23-19)14-22-10-4-3-5-11-22/h6-9,12,16H,2-5,10-11,13-15H2,1H3
• InChIKey: CSJKBMLQNGEGEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7684708
• LogD (pH = 7.4): 1.6165836
• Log P: 3.4828956
• 摩尔折射率: 99.3796 cm^3
• 极化性: 38.421745 Å^3
• 极化表面积: 19.37 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: 3.1
• LOG S: -1.94
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7