N-cyclopentyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 617189
• 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)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NC2CCCC2)cc(c1)OC
• InChI: InChI=1S/C20H29N3O4/c1-26-16-9-14(10-17(11-16)27-2)13-23-8-7-21-20(25)18(23)12-19(24)22-15-5-3-4-6-15/h9-11,15,18H,3-8,12-13H2,1-2H3,(H,21,25)(H,22,24)
• InChIKey: FRNZICNFGGEMFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclopentyl-2-{1-[(3,5-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclopentyl-2-[1-(3,5-dimethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.969034
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5635766
• LogD (pH = 7.4): 1.010786
• Log P: 1.0208795
• 摩尔折射率: 102.023 cm^3
• 极化性: 39.963352 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: -1.58
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5