2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide

• ChemBase编号: 530220
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(C(=O)NCC1)CC(=O)N[C@@H]1CC[C@H](CC1)O)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H33N3O3/c30-22-13-11-21(12-14-22)28-25(31)17-24-26(32)27-15-16-29(24)18-23(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,21-24,30H,11-18H2,(H,27,32)(H,28,31)/t21-,22-,24?
• InChIKey: BIRPFUHFWJHADD-RANVEMDGSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(1r,4r)-4-hydroxycyclohexyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(trans-4-hydroxycyclohexyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.261272
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.26499152
• LogD (pH = 7.4): 1.8691201
• Log P: 2.1815102
• 摩尔折射率: 124.6887 cm^3
• 极化性: 48.730373 Å^3
• 极化表面积: 81.67 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: 3
• Log P: 2.65
• LOG S: -2.72
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 7