2-[(1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidin-4-yl)oxy]pyrimidine

• ChemBase编号: 771220
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C2CC3(OCC2)CCOCC3)CCC(Oc2ncccn2)CC1
• Canonical SMILES: O1CCC2(CC1)OCCC(C2)N1CCC(CC1)Oc1ncccn1
• InChI: InChI=1S/C18H27N3O3/c1-7-19-17(20-8-1)24-16-2-9-21(10-3-16)15-4-11-23-18(14-15)5-12-22-13-6-18/h1,7-8,15-16H,2-6,9-14H2
• InChIKey: IDYRNWFNYUGNJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidin-4-yl)oxy]pyrimidine
• IUPAC传统名: 2-[(1-{1,9-dioxaspiro[5.5]undecan-4-yl}piperidin-4-yl)oxy]pyrimidine
• 别名: 2-{[1-(1,9-dioxaspiro[5.5]undec-4-yl)piperidin-4-yl]oxy}pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.88869
• LogD (pH = 7.4): -1.4741211
• Log P: 0.44379726
• 摩尔折射率: 91.4232 cm^3
• 极化性: 35.74418 Å^3
• 极化表面积: 56.71 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: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.69
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 3