1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 373445
• 分子式: C21H24N4S
• 平均质量: 364.50706
• 单一同位素质量: 364.17216779
• SMILES: N1(c2cc(c3nc(ncc3)C)ccc2)CCC(NCc2sccc2)CC1
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)N1CCC(CC1)NCc1cccs1
• InChI: InChI=1S/C21H24N4S/c1-16-22-10-7-21(24-16)17-4-2-5-19(14-17)25-11-8-18(9-12-25)23-15-20-6-3-13-26-20/h2-7,10,13-14,18,23H,8-9,11-12,15H2,1H3
• InChIKey: GQSBZLVSMWESFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(thiophen-2-ylmethyl)piperidin-4-amine
• 别名: 1-[3-(2-methylpyrimidin-4-yl)phenyl]-N-(2-thienylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8157779
• LogD (pH = 7.4): 2.1570148
• Log P: 4.06434
• 摩尔折射率: 108.1984 cm^3
• 极化性: 42.514378 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.94
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5