[2,2-dimethyl-3-(morpholin-4-yl)propyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 859409
• 分子式: C18H34N4O
• 平均质量: 322.48876
• 单一同位素质量: 322.27326173
• SMILES: c1(cn(nc1)C)CN(CC(CN1CCOCC1)(C)C)CC(C)C
• Canonical SMILES: CC(CN(CC(CN1CCOCC1)(C)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H34N4O/c1-16(2)11-22(13-17-10-19-20(5)12-17)15-18(3,4)14-21-6-8-23-9-7-21/h10,12,16H,6-9,11,13-15H2,1-5H3
• InChIKey: SSESKJCFQVBNCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5188277
• LogD (pH = 7.4): 0.2183918
• Log P: 2.4185848
• 摩尔折射率: 107.9666 cm^3
• 极化性: 37.69658 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.08
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8