2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

• ChemBase编号: 399981
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(c(cc1)OC)OC)C1CCCC1
• Canonical SMILES: COc1cc(CCNC(=O)CC2C(=O)NCCN2C2CCCC2)ccc1OC
• InChI: InChI=1S/C21H31N3O4/c1-27-18-8-7-15(13-19(18)28-2)9-10-22-20(25)14-17-21(26)23-11-12-24(17)16-5-3-4-6-16/h7-8,13,16-17H,3-6,9-12,14H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: MUKJFWWJSXVWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.109777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7265666
• LogD (pH = 7.4): 0.92883456
• Log P: 1.3095407
• 摩尔折射率: 106.778 cm^3
• 极化性: 41.80399 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -1.86
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6