2-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}oxy)pyrimidine

• ChemBase编号: 785884
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(ncccn1)OC1CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C17H23N3O2/c1-2-4-14-5-6-16(21-14)13-20-11-7-15(8-12-20)22-17-18-9-3-10-19-17/h3,5-6,9-10,15H,2,4,7-8,11-13H2,1H3
• InChIKey: HQJBECVXKCHRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• IUPAC传统名: 2-({1-[(5-propylfuran-2-yl)methyl]piperidin-4-yl}oxy)pyrimidine
• 别名: 2-({1-[(5-propyl-2-furyl)methyl]piperidin-4-yl}oxy)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.303993
• LogD (pH = 7.4): 2.0269346
• Log P: 2.5490284
• 摩尔折射率: 85.8608 cm^3
• 极化性: 32.974945 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -2.89
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6