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

• ChemBase编号: 434919
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N1CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C22H32N6O/c1-3-25-12-14-26(15-13-25)20-8-10-27(11-9-20)22(29)21-17-28(24-23-21)16-19-7-5-4-6-18(19)2/h4-7,17,20H,3,8-16H2,1-2H3
• InChIKey: CBDIWKYFIYLIMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8374223
• LogD (pH = 7.4): 0.8765399
• Log P: 2.172701
• 摩尔折射率: 127.7218 cm^3
• 极化性: 44.073544 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: 0.16
• LOG S: -1.67
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4