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

• ChemBase编号: 317010
• 分子式: C21H26N4S
• 平均质量: 366.52294
• 单一同位素质量: 366.18781785
• SMILES: n1c(cnc2c1cccc2)CN(Cc1sc(cc1)CN1CCCCC1)C
• Canonical SMILES: CN(Cc1ccc(s1)CN1CCCCC1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H26N4S/c1-24(14-17-13-22-20-7-3-4-8-21(20)23-17)15-18-9-10-19(26-18)16-25-11-5-2-6-12-25/h3-4,7-10,13H,2,5-6,11-12,14-16H2,1H3
• InChIKey: XBBYWNMYVZKXND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: methyl({[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl})(quinoxalin-2-ylmethyl)amine
• 别名: N-methyl-1-[5-(piperidin-1-ylmethyl)-2-thienyl]-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.25312352
• LogD (pH = 7.4): 2.319226
• Log P: 3.883504
• 摩尔折射率: 107.4422 cm^3
• 极化性: 43.23538 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.55
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 6