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

• ChemBase编号: 784550
• 分子式: C16H30N4O
• 平均质量: 294.4356
• 单一同位素质量: 294.2419616
• SMILES: n1n(cc(c1)CCN(CC(CN1CCOCC1)(C)C)C)C
• Canonical SMILES: CN(CC(CN1CCOCC1)(C)C)CCc1cnn(c1)C
• InChI: InChI=1S/C16H30N4O/c1-16(2,14-20-7-9-21-10-8-20)13-18(3)6-5-15-11-17-19(4)12-15/h11-12H,5-10,13-14H2,1-4H3
• InChIKey: FWFHCLDIUUXOTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5341399
• LogD (pH = 7.4): -0.6622846
• Log P: 1.4629428
• 摩尔折射率: 98.9774 cm^3
• 极化性: 33.934364 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -0.99
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7