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

• ChemBase编号: 549336
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1c(cc[nH]1)CN(CC(CN1CCOCC1)(C)C)C
• Canonical SMILES: CN(Cc1cc[nH]n1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C14H26N4O/c1-14(2,12-18-6-8-19-9-7-18)11-17(3)10-13-4-5-15-16-13/h4-5H,6-12H2,1-3H3,(H,15,16)
• InChIKey: BCFMAXGKZMNGHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8968883
• LogD (pH = 7.4): 0.31170243
• Log P: 1.1320775
• 摩尔折射率: 78.4842 cm^3
• 极化性: 30.406525 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -0.78
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6