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

• ChemBase编号: 630492
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC(C1CC1)C1CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1CCNC(=O)C1CC(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C22H31N3O4/c1-28-18-5-3-4-16(21(18)29-2)13-25-11-10-23-22(27)17(25)12-19(26)24-20(14-6-7-14)15-8-9-15/h3-5,14-15,17,20H,6-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: ONCDARGLSBKPEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.994747
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9007109
• LogD (pH = 7.4): 1.2793217
• Log P: 1.2870992
• 摩尔折射率: 109.164 cm^3
• 极化性: 42.917282 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -1.83
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7