2-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenoxy)pyrimidine

• ChemBase编号: 725460
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1CC1CCN(CC1)C)c1cc(Oc2ncccn2)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1cccc(c1)Oc1ncccn1
• InChI: InChI=1S/C19H21N5O2/c1-24-10-6-14(7-11-24)12-17-22-18(26-23-17)15-4-2-5-16(13-15)25-19-20-8-3-9-21-19/h2-5,8-9,13-14H,6-7,10-12H2,1H3
• InChIKey: BHGBYKSBMCAMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenoxy)pyrimidine
• IUPAC传统名: 2-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenoxy)pyrimidine
• 别名: 2-(3-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}phenoxy)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.091790885
• LogD (pH = 7.4): 1.6156163
• Log P: 3.0815961
• 摩尔折射率: 109.5526 cm^3
• 极化性: 37.871883 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.14
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 5