[(5-ethylpyridin-2-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 776142
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: s1c(ccc1CN(Cc1ncc(cc1)CC)C)CN1CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C20H29N3S/c1-3-17-7-8-18(21-13-17)14-22(2)15-19-9-10-20(24-19)16-23-11-5-4-6-12-23/h7-10,13H,3-6,11-12,14-16H2,1-2H3
• InChIKey: WKSFALWAMSLPJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](methyl){[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(5-ethylpyridin-2-yl)-N-methyl-N-{[5-(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): 0.033599377
• LogD (pH = 7.4): 2.7164433
• Log P: 4.297989
• 摩尔折射率: 103.5351 cm^3
• 极化性: 40.19131 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: 3.56
• LOG S: -2.44
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 7