4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidine

• ChemBase编号: 822121
• 分子式: C18H28N8O
• 平均质量: 372.46792
• 单一同位素质量: 372.23860756
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N1CCC(c2n(cnn2)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C18H28N8O/c1-24-13-20-22-17(24)14-5-9-25(10-6-14)18(27)16-12-26(23-21-16)11-7-15-4-2-3-8-19-15/h12-15,19H,2-11H2,1H3
• InChIKey: YQLFXAOLSIRYHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperidine
• IUPAC传统名: 4-(4-methyl-1,2,4-triazol-3-yl)-1-{1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carbonyl}piperidine
• 别名: 4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-{[1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.385918
• LogD (pH = 7.4): -2.9701197
• Log P: -0.1527164
• 摩尔折射率: 115.5248 cm^3
• 极化性: 38.528088 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: -1.54
• LOG S: -1.91
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5