3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(3-phenylpropyl)piperazin-2-one

• ChemBase编号: 614218
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(C(=O)N1OCCCC1)C1C(=O)NCCN1CCCc1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)CCCc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-18(22-12-4-5-14-25-22)15-17-19(24)20-10-13-21(17)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,17H,4-6,9-15H2,(H,20,24)
• InChIKey: NYYRWQVDMGUWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(3-phenylpropyl)piperazin-2-one
• IUPAC传统名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(3-phenylpropyl)piperazin-2-one
• 别名: 3-[2-(1,2-oxazinan-2-yl)-2-oxoethyl]-4-(3-phenylpropyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.059811562
• LogD (pH = 7.4): 1.3703829
• Log P: 1.4953265
• 摩尔折射率: 95.8273 cm^3
• 极化性: 37.377224 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -1.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6