2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(1-hydroxycyclohexyl)methyl]acetamide

• ChemBase编号: 668816
• 分子式: C27H35N3O3
• 平均质量: 449.5851
• 单一同位素质量: 449.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCC1(O)CCCCC1
• InChI: InChI=1S/C27H35N3O3/c31-25(29-20-27(33)14-8-3-9-15-27)18-24-26(32)28-16-17-30(24)19-23(21-10-4-1-5-11-21)22-12-6-2-7-13-22/h1-2,4-7,10-13,23-24,33H,3,8-9,14-20H2,(H,28,32)(H,29,31)
• InChIKey: AJFNHDSUEUEVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(1-hydroxycyclohexyl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(1-hydroxycyclohexyl)methyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-[(1-hydroxycyclohexyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.049182
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8357264
• LogD (pH = 7.4): 2.462267
• Log P: 2.8018954
• 摩尔折射率: 129.2011 cm^3
• 极化性: 50.5729 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 4.4
• LOG S: -3.2
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 8