N-cyclopentyl-4-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide

• ChemBase编号: 378402
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)NC2CCCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C20H27N3O4/c1-27-17-8-6-16(7-9-17)23-13-12-22(14-20(23)26)19(25)11-10-18(24)21-15-4-2-3-5-15/h6-9,15H,2-5,10-14H2,1H3,(H,21,24)
• InChIKey: HCGPCXYUUUKSJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• IUPAC传统名: N-cyclopentyl-4-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-4-oxobutanamide
• 别名: N-cyclopentyl-4-[4-(4-methoxyphenyl)-3-oxo-1-piperazinyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 15.04075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46051684
• LogD (pH = 7.4): 0.46051693
• Log P: 0.46051693
• 摩尔折射率: 100.2567 cm^3
• 极化性: 38.97427 Å^3
• 极化表面积: 78.95 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: 0.81
• LOG S: -2.61
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6