2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(diphenylmethyl)acetamide

• ChemBase编号: 357504
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(NC(c1ccccc1)c1ccccc1)CC1C(=O)NCCN1C1CCCC1
• InChI: InChI=1S/C24H29N3O2/c28-22(17-21-24(29)25-15-16-27(21)20-13-7-8-14-20)26-23(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,20-21,23H,7-8,13-17H2,(H,25,29)(H,26,28)
• InChIKey: WOEYXWIFUKFBPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(diphenylmethyl)acetamide
• IUPAC传统名: 2-(1-cyclopentyl-3-oxopiperazin-2-yl)-N-(diphenylmethyl)acetamide
• 别名: 2-(1-cyclopentyl-3-oxo-2-piperazinyl)-N-(diphenylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.439875
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1643658
• LogD (pH = 7.4): 2.786484
• Log P: 3.1204622
• 摩尔折射率: 113.3794 cm^3
• 极化性: 44.50646 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.82
• LOG S: -3.03
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6