3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide

• ChemBase编号: 379963
• 分子式: C20H27N3O5
• 平均质量: 389.44548
• 单一同位素质量: 389.19507098
• SMILES: N1(C(=O)CN(C(=O)CC(=O)Nc2c(cc(cc2)OC)OC)CC1)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C20H27N3O5/c1-27-15-7-8-16(17(11-15)28-2)21-18(24)12-19(25)22-9-10-23(20(26)13-22)14-5-3-4-6-14/h7-8,11,14H,3-6,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: BUPJBQIIWSPVNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide
• IUPAC传统名: 3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide
• 别名: 3-(4-cyclopentyl-3-oxopiperazin-1-yl)-N-(2,4-dimethoxyphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 12.418004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7298213
• LogD (pH = 7.4): 0.7298174
• Log P: 0.7298214
• 摩尔折射率: 103.9515 cm^3
• 极化性: 39.684223 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.85
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6