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

• ChemBase编号: 439295
• 分子式: C19H24FN7O3
• 平均质量: 417.4373632
• 单一同位素质量: 417.19246588
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(=O)N(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1=O)C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C19H24FN7O3/c20-16-3-1-15(2-4-16)11-25-5-6-26(13-18(25)28)19(29)14-27-17(21-22-23-27)12-24-7-9-30-10-8-24/h1-4H,5-14H2
• InChIKey: AKEBMLMTHGAYEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)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-fluorophenyl)methyl]-4-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• 别名: 1-(4-fluorobenzyl)-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): -0.93373823
• LogD (pH = 7.4): -0.9189812
• Log P: -0.91878974
• 摩尔折射率: 118.7392 cm^3
• 极化性: 40.077705 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: 1.1
• LOG S: 0.97
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6