1-[(3-methoxyphenyl)methyl]-4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazin-2-one

• ChemBase编号: 743731
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: N1(C(=O)CN(C(=O)CCc2n(cnn2)C)CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)CCc1nncn1C
• InChI: InChI=1S/C18H23N5O3/c1-21-13-19-20-16(21)6-7-17(24)23-9-8-22(18(25)12-23)11-14-4-3-5-15(10-14)26-2/h3-5,10,13H,6-9,11-12H2,1-2H3
• InChIKey: APXVDBIDQIBCSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.41694
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.780167
• LogD (pH = 7.4): -0.77999526
• Log P: -0.77999306
• 摩尔折射率: 97.8823 cm^3
• 极化性: 36.598614 Å^3
• 极化表面积: 80.56 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: 5
• 质子供体: 0
• Log P: -0.18
• LOG S: -2.96
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 6