N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 732366
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCCC1)CC(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCCCC1=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(17-24-15-9-6-12-21(24)26)22-16-19(18-10-4-3-5-11-18)23-13-7-1-2-8-14-23/h3-5,10-11,19H,1-2,6-9,12-17H2,(H,22,25)
• InChIKey: RVFPVISXMCCDLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-(2-azepan-1-yl-2-phenylethyl)-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• 极化性: 40.43435 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.698574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0759716
• LogD (pH = 7.4): 0.55413747
• Log P: 2.0811718
• 摩尔折射率: 103.604 cm^3

Provided by Chembridge

• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.75