2-{4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 397994
• 分子式: C16H24N8
• 平均质量: 328.41536
• 单一同位素质量: 328.21239281
• SMILES: n1n(cc(n1)CN1CCNCC1)C1CCN(c2ncccn2)CC1
• Canonical SMILES: N1CCN(CC1)Cc1nnn(c1)C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H24N8/c1-4-18-16(19-5-1)23-8-2-15(3-9-23)24-13-14(20-21-24)12-22-10-6-17-7-11-22/h1,4-5,13,15,17H,2-3,6-12H2
• InChIKey: PSGDGMIFRZHJQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-(piperazin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[4-(piperazin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: -0.33
• LOG S: -1.61
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.9385707
• LogD (pH = 7.4): -1.6236713
• Log P: 0.18037233
• 摩尔折射率: 104.6542 cm^3
• 极化性: 35.1416 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 1