4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 841866
• 分子式: C18H22ClN3O3
• 平均质量: 363.83858
• 单一同位素质量: 363.13496926
• SMILES: C1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H22ClN3O3/c19-13-3-4-15(20-12-13)21-7-9-22(10-8-21)17(24)14-11-16(23)25-18(14)5-1-2-6-18/h3-4,12,14H,1-2,5-11H2
• InChIKey: PCIBDFOXWKHRSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.246534
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1339412
• LogD (pH = 7.4): 2.1657312
• Log P: 2.166153
• 摩尔折射率: 93.8224 cm^3
• 极化性: 36.24095 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: 1.36
• LOG S: -3.01
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 2