4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one

• ChemBase编号: 346351
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1nnn(c1)CC1CCCO1
• InChI: InChI=1S/C18H21N5O3/c24-17-13-21(8-9-23(17)14-5-2-1-3-6-14)18(25)16-12-22(20-19-16)11-15-7-4-10-26-15/h1-3,5-6,12,15H,4,7-11,13H2
• InChIKey: CKQSSUFDJITZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carbonyl]-1-phenylpiperazin-2-one
• 别名: 1-phenyl-4-{[1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.289976
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.72748804
• LogD (pH = 7.4): 0.7274881
• Log P: 0.72748816
• 摩尔折射率: 105.5817 cm^3
• 极化性: 35.687595 Å^3
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.55
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 4