N-(2-methoxy-6-methylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

• ChemBase编号: 379401
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: N(C(=O)c1cc(CN2CC(=O)NCC2)ccc1)c1c(OC)cccc1C
• Canonical SMILES: COc1cccc(c1NC(=O)c1cccc(c1)CN1CCNC(=O)C1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-5-3-8-17(26-2)19(14)22-20(25)16-7-4-6-15(11-16)12-23-10-9-21-18(24)13-23/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: NKGGCZLCTPYNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-6-methylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• IUPAC传统名: N-(2-methoxy-6-methylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide
• 别名: N-(2-methoxy-6-methylphenyl)-3-[(3-oxopiperazin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.47199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8516222
• LogD (pH = 7.4): 2.0815833
• Log P: 2.0854692
• 摩尔折射率: 102.4731 cm^3
• 极化性: 38.429592 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.95
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5