4-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 697175
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C1(C(=O)N2CCN(c3ccncc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C18H23N3O3/c22-16-13-15(18(24-16)5-1-2-6-18)17(23)21-11-9-20(10-12-21)14-3-7-19-8-4-14/h3-4,7-8,15H,1-2,5-6,9-13H2
• InChIKey: DPOVCWNPDKAFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.246548
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.015280102
• LogD (pH = 7.4): 0.13302854
• Log P: 0.9676507
• 摩尔折射率: 88.7041 cm^3
• 极化性: 34.321056 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.18
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2