1-[(3-methylpyridin-2-yl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazine

• ChemBase编号: 386844
• 分子式: C20H34N4
• 平均质量: 330.51076
• 单一同位素质量: 330.27834711
• SMILES: N1(C2CC(NC(C2)(C)C)(C)C)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C20H34N4/c1-16-7-6-8-21-18(16)15-23-9-11-24(12-10-23)17-13-19(2,3)22-20(4,5)14-17/h6-8,17,22H,9-15H2,1-5H3
• InChIKey: TWTRJWYZRJQBMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazine
• 别名: 1-[(3-methylpyridin-2-yl)methyl]-4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1028538
• LogD (pH = 7.4): -1.116333
• Log P: 2.1770446
• 摩尔折射率: 101.2833 cm^3
• 极化性: 40.13615 Å^3
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -1.15
• 极化表面积: 31.4 Å^2
• 可自由旋转的化学键: 3