4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-5-methyl-1-phenylpiperazin-2-one

• ChemBase编号: 357395
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC(=O)N(CC1C)c1ccccc1
• Canonical SMILES: CC1CN(C(=O)CN1C(=O)Cn1nc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/C19H19N5O2/c1-14-11-23(15-7-3-2-4-8-15)18(25)12-22(14)19(26)13-24-20-16-9-5-6-10-17(16)21-24/h2-10,14H,11-13H2,1H3
• InChIKey: YTOVVRFXRSSYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2H-1,2,3-benzotriazol-2-yl)acetyl]-5-methyl-1-phenylpiperazin-2-one
• IUPAC传统名: 4-[2-(1,2,3-benzotriazol-2-yl)acetyl]-5-methyl-1-phenylpiperazin-2-one
• 别名: 4-(2H-1,2,3-benzotriazol-2-ylacetyl)-5-methyl-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.289256
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.626377
• LogD (pH = 7.4): 1.6263773
• Log P: 1.6263773
• 摩尔折射率: 107.224 cm^3
• 极化性: 37.924755 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.23
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3