4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 543302
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(n(nc(n1)COCC)C1CCN(CC1)C)C1C2(OC(=O)C1)CCCCC2
• Canonical SMILES: CCOCc1nn(c(n1)C1CC(=O)OC21CCCCC2)C1CCN(CC1)C
• InChI: InChI=1S/C20H32N4O3/c1-3-26-14-17-21-19(24(22-17)15-7-11-23(2)12-8-15)16-13-18(25)27-20(16)9-5-4-6-10-20/h15-16H,3-14H2,1-2H3
• InChIKey: GVPDCPNRSFGADA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[5-(ethoxymethyl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-[3-(ethoxymethyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2617707
• LogD (pH = 7.4): 0.5046921
• Log P: 1.7247573
• 摩尔折射率: 114.5078 cm^3
• 极化性: 40.138927 Å^3
• 极化表面积: 69.48 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: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.26
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5