2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-[2-(4-ethoxyphenyl)propan-2-yl]acetamide

• ChemBase编号: 698188
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccc(cc1)OCC)(C)C)C1CCCC1
• Canonical SMILES: CCOc1ccc(cc1)C(NC(=O)CC1C(=O)NCCN1C1CCCC1)(C)C
• InChI: InChI=1S/C22H33N3O3/c1-4-28-18-11-9-16(10-12-18)22(2,3)24-20(26)15-19-21(27)23-13-14-25(19)17-7-5-6-8-17/h9-12,17,19H,4-8,13-15H2,1-3H3,(H,23,27)(H,24,26)
• InChIKey: BOHCXIGIXNMRQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.011979
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37821293
• LogD (pH = 7.4): 1.9520332
• Log P: 2.2325103
• 摩尔折射率: 109.3654 cm^3
• 极化性: 42.951458 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.83
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7