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

• ChemBase编号: 451971
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCC1)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CN1CCNC(=O)C1CC(=O)NC1CCCC1
• InChI: InChI=1S/C20H29N3O4/c1-26-16-8-7-14(18(11-16)27-2)13-23-10-9-21-20(25)17(23)12-19(24)22-15-5-3-4-6-15/h7-8,11,15,17H,3-6,9-10,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: FFVCYRLKOUUYSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.85774
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.645056
• LogD (pH = 7.4): 1.0134158
• Log P: 1.0208795
• 摩尔折射率: 102.023 cm^3
• 极化性: 39.963528 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -1.11
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5