4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 773858
• 分子式: C18H27N5O3
• 平均质量: 361.43868
• 单一同位素质量: 361.21138975
• SMILES: C1(C(=O)N2CCN(CCn3ncnc3)CC2)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCCC2)N1CCN(CC1)CCn1ncnc1
• InChI: InChI=1S/C18H27N5O3/c24-16-12-15(18(26-16)4-2-1-3-5-18)17(25)22-9-6-21(7-10-22)8-11-23-14-19-13-20-23/h13-15H,1-12H2
• InChIKey: FOQQSNXFGKJFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-{4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine-1-carbonyl}-1-oxaspiro[4.5]decan-2-one
• 别名: 4-({4-[2-(1H-1,2,4-triazol-1-yl)ethyl]-1-piperazinyl}carbonyl)-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 18.246778
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7339162
• LogD (pH = 7.4): 0.23328346
• Log P: 0.2818329
• 摩尔折射率: 107.13 cm^3
• 极化性: 37.013527 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.22
• LOG S: -2.96
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4