3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 788823
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H29N3O3/c28-23(26-13-5-2-6-14-26)17-22-24(29)25-12-15-27(22)18-19-8-7-11-21(16-19)30-20-9-3-1-4-10-20/h1,3-4,7-11,16,22H,2,5-6,12-15,17-18H2,(H,25,29)
• InChIKey: YDNJJBIWMCWHIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-[2-oxo-2-(piperidin-1-yl)ethyl]-4-[(3-phenoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-oxo-2-(1-piperidinyl)ethyl]-4-(3-phenoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.879421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8691399
• LogD (pH = 7.4): 2.5352073
• Log P: 2.5558496
• 摩尔折射率: 115.9629 cm^3
• 极化性: 45.236397 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: 4.26
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6