4-(2,2-diphenylethyl)-3-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]piperazin-2-one

• ChemBase编号: 580357
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(CC(=O)N2CCCOCC2)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCOCCC1)CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H31N3O3/c29-24(27-13-7-16-31-17-15-27)18-23-25(30)26-12-14-28(23)19-22(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-6,8-11,22-23H,7,12-19H2,(H,26,30)
• InChIKey: CXIBCBYXSFYUEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.332146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14673556
• LogD (pH = 7.4): 1.4861197
• Log P: 1.8340936
• 摩尔折射率: 120.8416 cm^3
• 极化性: 46.96107 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: 1.6
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6