1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(thiophen-2-ylmethyl)piperazine

• ChemBase编号: 833151
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)N1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C18H26N6OS/c25-18(17-14-24(21-20-17)12-15-3-1-5-19-11-15)23-8-6-22(7-9-23)13-16-4-2-10-26-16/h2,4,10,14-15,19H,1,3,5-9,11-13H2
• InChIKey: XEWCSFSOIFKUFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(thiophen-2-ylmethyl)piperazine
• IUPAC传统名: 1-[1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carbonyl]-4-(thiophen-2-ylmethyl)piperazine
• 别名: 1-{[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-thienylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0372674
• LogD (pH = 7.4): -1.4910179
• Log P: 1.3344625
• 摩尔折射率: 114.2464 cm^3
• 极化性: 39.14724 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.73
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5