N-[(2,3-dimethoxyphenyl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 454122
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(OC)ccc1)OC)Cc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1OC)CNC(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C23H29N3O4/c1-16-7-9-17(10-8-16)15-26-12-11-24-23(28)19(26)13-21(27)25-14-18-5-4-6-20(29-2)22(18)30-3/h4-10,19H,11-15H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: YFPCXXJFYYVLGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-(2,3-dimethoxybenzyl)-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.789658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8059967
• LogD (pH = 7.4): 1.8449732
• Log P: 1.9040722
• 摩尔折射率: 115.2636 cm^3
• 极化性: 44.6679 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6