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

• ChemBase编号: 629142
• 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)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NC(C1CC1)C1CC1
• InChI: InChI=1S/C22H31N3O4/c1-28-18-8-3-14(11-19(18)29-2)13-25-10-9-23-22(27)17(25)12-20(26)24-21(15-4-5-15)16-6-7-16/h3,8,11,15-17,21H,4-7,9-10,12-13H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: NJQJWLPZGCGRIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.81528544
• LogD (pH = 7.4): 1.2764847
• Log P: 1.2870992
• 摩尔折射率: 109.164 cm^3
• 极化性: 42.91705 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: -1.38
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7