2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine

• ChemBase编号: 681565
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCC(Oc3ncccn3)CC2)c(c(cc(c1C)C)C)C
• Canonical SMILES: O=C(c1c(C)c(C)cc(c1C)C)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C20H25N3O2/c1-13-12-14(2)16(4)18(15(13)3)19(24)23-10-6-17(7-11-23)25-20-21-8-5-9-22-20/h5,8-9,12,17H,6-7,10-11H2,1-4H3
• InChIKey: NMSWRGUUBBNBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine
• IUPAC传统名: 2-{[1-(2,3,5,6-tetramethylbenzoyl)piperidin-4-yl]oxy}pyrimidine
• 别名: 2-{[1-(2,3,5,6-tetramethylbenzoyl)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): 3.7324
• LogD (pH = 7.4): 3.7324104
• Log P: 3.7324107
• 摩尔折射率: 99.6891 cm^3
• 极化性: 37.18709 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3