1-[(4-methylphenyl)methyl]-4-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one

• ChemBase编号: 399673
• 分子式: C20H27N7O3
• 平均质量: 413.47348
• 单一同位素质量: 413.21753776
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C20H27N7O3/c1-16-2-4-17(5-3-16)12-25-6-7-26(14-19(25)28)20(29)15-27-18(21-22-23-27)13-24-8-10-30-11-9-24/h2-5H,6-15H2,1H3
• InChIKey: ZSFAWQQEXFAMEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-4-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-4-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• 别名: 1-(4-methylbenzyl)-4-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.414703
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5630188
• LogD (pH = 7.4): -0.54826176
• Log P: -0.5480703
• 摩尔折射率: 123.564 cm^3
• 极化性: 42.088253 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 1.45
• LOG S: 0.74
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6