N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine

• ChemBase编号: 831433
• 分子式: C15H24N2O
• 平均质量: 248.36386
• 单一同位素质量: 248.1888634
• SMILES: c1(c(ccc(c1)C)C)OCCNC1CNCCC1
• Canonical SMILES: Cc1ccc(c(c1)OCCNC1CCCNC1)C
• InChI: InChI=1S/C15H24N2O/c1-12-5-6-13(2)15(10-12)18-9-8-17-14-4-3-7-16-11-14/h5-6,10,14,16-17H,3-4,7-9,11H2,1-2H3
• InChIKey: KYGIRTAMYRQTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.664719
• LogD (pH = 7.4): 0.3549087
• Log P: 2.579175
• 摩尔折射率: 75.2636 cm^3
• 极化性: 29.772018 Å^3
• 极化表面积: 33.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.49
• LOG S: -2.13
• 极化表面积: 33.29 Å^2
• 可自由旋转的化学键: 5