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

• ChemBase编号: 679290
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1OCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCO1)Cc1cccnc1
• InChI: InChI=1S/C16H22N4O3/c21-15(20-7-1-2-9-23-20)10-14-16(22)18-6-8-19(14)12-13-4-3-5-17-11-13/h3-5,11,14H,1-2,6-10,12H2,(H,18,22)
• InChIKey: XYWLOZUEDOWYQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.922908
• LogD (pH = 7.4): -0.46595803
• Log P: -0.4555758
• 摩尔折射率: 84.3144 cm^3
• 极化性: 32.897285 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -0.04
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4