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

• ChemBase编号: 392172
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CCNC(=O)C2CC(=O)NCCCC2CCCC2)cc(c1)OC
• InChI: InChI=1S/C23H35N3O4/c1-29-19-12-18(13-20(14-19)30-2)16-26-11-10-25-23(28)21(26)15-22(27)24-9-5-8-17-6-3-4-7-17/h12-14,17,21H,3-11,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: HRNOGTRVEAYMRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6599746
• LogD (pH = 7.4): 2.135894
• Log P: 2.147076
• 摩尔折射率: 116.0328 cm^3
• 极化性: 45.477123 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.05
• LOG S: -2.43
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8