4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

• ChemBase编号: 322435
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CCC1)CCNC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=O)N1CCCCC1)NCCN1CCCC1=O
• InChI: InChI=1S/C20H27N3O4/c24-18-5-4-13-23(18)14-10-21-20(26)16-6-8-17(9-7-16)27-15-19(25)22-11-2-1-3-12-22/h6-9H,1-5,10-15H2,(H,21,26)
• InChIKey: WOVGIVBIUDJEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-[2-oxo-2-(piperidin-1-yl)ethoxy]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-(2-oxo-2-piperidin-1-ylethoxy)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.022231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33119142
• LogD (pH = 7.4): 0.3311917
• Log P: 0.3311917
• 摩尔折射率: 101.5241 cm^3
• 极化性: 38.774467 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.91
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7