2-({1-[2-(2-ethylphenoxy)ethyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 485520
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(ncccn1)OC1CCN(CC1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C19H25N3O2/c1-2-16-6-3-4-7-18(16)23-15-14-22-12-8-17(9-13-22)24-19-20-10-5-11-21-19/h3-7,10-11,17H,2,8-9,12-15H2,1H3
• InChIKey: CGIHKWSBSMEISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[2-(2-ethylphenoxy)ethyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[2-(2-ethylphenoxy)ethyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[2-(2-ethylphenoxy)ethyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.75596184
• LogD (pH = 7.4): 2.5172536
• Log P: 3.199696
• 摩尔折射率: 94.777 cm^3
• 极化性: 36.79038 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 3.74
• LOG S: -3.77
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 7