1-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-4-ethylpiperazine

• ChemBase编号: 331172
• 分子式: C21H29ClN6O
• 平均质量: 416.94756
• 单一同位素质量: 416.20913726
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C21H29ClN6O/c1-2-25-11-13-26(14-12-25)18-7-9-27(10-8-18)21(29)20-16-28(24-23-20)15-17-5-3-4-6-19(17)22/h3-6,16,18H,2,7-15H2,1H3
• InChIKey: HWVKNQSZYYVODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-4-ethylpiperazine
• IUPAC传统名: 1-(1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}piperidin-4-yl)-4-ethylpiperazine
• 别名: 1-(1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-piperidinyl)-4-ethylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.746798
• LogD (pH = 7.4): 0.9671646
• Log P: 2.2633243
• 摩尔折射率: 127.4854 cm^3
• 极化性: 44.19029 Å^3
• 极化表面积: 57.5 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: 0
• Log P: 0.42
• LOG S: -1.82
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4