2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 636095
• 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)NCC1CCOCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCC1CCOCC1
• InChI: InChI=1S/C26H33N3O3/c30-25(28-18-20-11-15-32-16-12-20)17-24-26(31)27-13-14-29(24)19-23(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-10,20,23-24H,11-19H2,(H,27,31)(H,28,30)
• InChIKey: SAYKQCUGAHFYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.346482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.22457534
• LogD (pH = 7.4): 1.851118
• Log P: 2.190745
• 摩尔折射率: 125.2985 cm^3
• 极化性: 48.803413 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.95
• LOG S: -2.49
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8