N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2,6,6-tetramethylpiperidin-4-amine

• ChemBase编号: 770163
• 分子式: C15H29N5O
• 平均质量: 295.42366
• 单一同位素质量: 295.23721057
• SMILES: c1(n(cnn1)CCOC)CNC1CC(NC(C1)(C)C)(C)C
• Canonical SMILES: COCCn1cnnc1CNC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C15H29N5O/c1-14(2)8-12(9-15(3,4)19-14)16-10-13-18-17-11-20(13)6-7-21-5/h11-12,16,19H,6-10H2,1-5H3
• InChIKey: QBKWGLQTAFZNLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2,6,6-tetramethylpiperidin-4-amine
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-2,2,6,6-tetramethylpiperidin-4-amine
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2,6,6-tetramethylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.403613
• LogD (pH = 7.4): -3.2114666
• Log P: -0.25939846
• 摩尔折射率: 86.0146 cm^3
• 极化性: 33.136852 Å^3
• 极化表面积: 64.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.16
• LOG S: -1.34
• 极化表面积: 64.0 Å^2
• 可自由旋转的化学键: 6