4-benzyl-3-ethyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 682689
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCN(CC(=O)N2CCCCC2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C21H31N3O2/c1-2-19-16-22(17-21(26)23-12-7-4-8-13-23)14-11-20(25)24(19)15-18-9-5-3-6-10-18/h3,5-6,9-10,19H,2,4,7-8,11-17H2,1H3
• InChIKey: OMMZUKVTCOLRDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-oxo-2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(2-oxo-2-piperidin-1-ylethyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40190968
• LogD (pH = 7.4): 1.830321
• Log P: 2.0063796
• 摩尔折射率: 103.8163 cm^3
• 极化性: 40.434948 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5