2-[(1-{4-[(2-methylprop-2-en-1-yl)oxy]benzoyl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 373997
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(N1CCC(Oc2ncccn2)CC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H23N3O3/c1-15(2)14-25-17-6-4-16(5-7-17)19(24)23-12-8-18(9-13-23)26-20-21-10-3-11-22-20/h3-7,10-11,18H,1,8-9,12-14H2,2H3
• InChIKey: OLJBPZFKSPXDKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.4956648
• Log P: 2.4956648
• 摩尔折射率: 99.4322 cm^3
• 极化性: 37.933132 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4956546

Provided by Chembridge

• Log P: 2.51
• LOG S: -3.92
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0