N-(3-cyclopentylpropyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 466859
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCC1CCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCCC1CCCC1
• InChI: InChI=1S/C23H35N3O3/c1-17-14-19(9-10-21(17)29-2)16-26-13-12-25-23(28)20(26)15-22(27)24-11-5-8-18-6-3-4-7-18/h9-10,14,18,20H,3-8,11-13,15-16H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: XRYXJGNYYVJGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyclopentylpropyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-(3-cyclopentylpropyl)-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(3-cyclopentylpropyl)-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.965358
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9502393
• LogD (pH = 7.4): 2.784555
• Log P: 2.8181684
• 摩尔折射率: 114.6108 cm^3
• 极化性: 44.71735 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.46
• LOG S: -3.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8