3-[2-(2,2-diethylmorpholin-4-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one

• ChemBase编号: 455142
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(C(=O)N1CC(OCC1)(CC)CC)C1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: CCC1(CC)OCCN(C1)C(=O)CC1C(=O)NCCN1Cc1ccoc1
• InChI: InChI=1S/C19H29N3O4/c1-3-19(4-2)14-22(8-10-26-19)17(23)11-16-18(24)20-6-7-21(16)12-15-5-9-25-13-15/h5,9,13,16H,3-4,6-8,10-12,14H2,1-2H3,(H,20,24)
• InChIKey: PAIGAOQKOKPXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,2-diethylmorpholin-4-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-[2-(2,2-diethylmorpholin-4-yl)-2-oxoethyl]-4-(furan-3-ylmethyl)piperazin-2-one
• 别名: 3-[2-(2,2-diethyl-4-morpholinyl)-2-oxoethyl]-4-(3-furylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.893312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31748044
• LogD (pH = 7.4): 0.855338
• Log P: 0.8691378
• 摩尔折射率: 97.273 cm^3
• 极化性: 38.02869 Å^3
• 极化表面积: 75.02 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.64
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6