3-[2-(morpholin-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 680896
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCOCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c27-22(25-11-13-29-14-12-25)16-21-23(28)24-9-10-26(21)17-18-5-4-8-20(15-18)30-19-6-2-1-3-7-19/h1-8,15,21H,9-14,16-17H2,(H,24,28)
• InChIKey: XRDFJGSGIUWMNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(morpholin-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-(morpholin-4-yl)-2-oxoethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(4-morpholinyl)-2-oxoethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.749617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8002738
• LogD (pH = 7.4): 1.4663385
• Log P: 1.486983
• 摩尔折射率: 112.8954 cm^3
• 极化性: 44.092148 Å^3
• 极化表面积: 71.11 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: 3.47
• LOG S: -2.05
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6