1-(2-methoxyphenyl)-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one

• ChemBase编号: 856378
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: N1(C(=O)CN(CC1)CCCn1nnnc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)CCCn1nnnc1C
• InChI: InChI=1S/C16H22N6O2/c1-13-17-18-19-22(13)9-5-8-20-10-11-21(16(23)12-20)14-6-3-4-7-15(14)24-2/h3-4,6-7H,5,8-12H2,1-2H3
• InChIKey: SLPYHFXCGBPHNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-4-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-4-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-4-[3-(5-methyl-1H-tetrazol-1-yl)propyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.495308
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.71885335
• LogD (pH = 7.4): -0.021144224
• Log P: 0.001535763
• 摩尔折射率: 102.8318 cm^3
• 极化性: 34.10694 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 6