2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide

• ChemBase编号: 616577
• 分子式: C22H25N7O2
• 平均质量: 419.4796
• 单一同位素质量: 419.20697308
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1nnn[nH]1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(c1ccccc1)c1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C22H25N7O2/c30-21(24-14-20-25-27-28-26-20)13-19-22(31)23-11-12-29(19)15-18(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,23,31)(H,24,30)(H,25,26,27,28)
• InChIKey: XUGTZWNTCPAMFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(1H-tetrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• 极化性: 44.302094 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 4.0017195
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1803621
• LogD (pH = 7.4): -0.96346825
• Log P: -1.1592145
• 摩尔折射率: 118.2052 cm^3

Provided by Chembridge

• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.68