N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)benzamide

• ChemBase编号: 708702
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: c1(nnn(c1)C)NC(=O)c1cc(CN2C(C(=O)NCC2)CC(=O)NC)ccc1
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(=O)Nc1nnn(c1)C
• InChI: InChI=1S/C18H23N7O3/c1-19-16(26)9-14-18(28)20-6-7-25(14)10-12-4-3-5-13(8-12)17(27)21-15-11-24(2)23-22-15/h3-5,8,11,14H,6-7,9-10H2,1-2H3,(H,19,26)(H,20,28)(H,21,27)
• InChIKey: LWNHSHIQOWPASF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-1,2,3-triazol-4-yl)-3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)benzamide
• IUPAC传统名: N-(1-methyl-1,2,3-triazol-4-yl)-3-({2-[(methylcarbamoyl)methyl]-3-oxopiperazin-1-yl}methyl)benzamide
• 别名: 3-({2-[2-(methylamino)-2-oxoethyl]-3-oxopiperazin-1-yl}methyl)-N-(1-methyl-1H-1,2,3-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.493062
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.71720487
• LogD (pH = 7.4): -0.29438272
• Log P: -0.28515327
• 摩尔折射率: 115.7908 cm^3
• 极化性: 38.65258 Å^3
• 极化表面积: 121.25 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: 3
• Log P: -2.89
• LOG S: -0.85
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 6