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

• ChemBase编号: 614779
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C1(C(=O)N2CCN(CC2)CCOc2ccccc2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H28N2O4/c24-19-16-18(21(27-19)8-4-5-9-21)20(25)23-12-10-22(11-13-23)14-15-26-17-6-2-1-3-7-17/h1-3,6-7,18H,4-5,8-16H2
• InChIKey: ZAEZYBKQYOSCQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.246778
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7350245
• LogD (pH = 7.4): 1.8629583
• Log P: 1.9382526
• 摩尔折射率: 100.9147 cm^3
• 极化性: 39.95376 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.46
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5