N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 313377
• 分子式: C21H27N3O4S
• 平均质量: 417.52178
• 单一同位素质量: 417.17222736
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(Cc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C
• InChI: InChI=1S/C21H27N3O4S/c1-23(13-15-6-7-18(27-2)19(11-15)28-3)20(25)12-17-21(26)22-8-9-24(17)14-16-5-4-10-29-16/h4-7,10-11,17H,8-9,12-14H2,1-3H3,(H,22,26)
• InChIKey: GBKZYARRLRRITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-(3,4-dimethoxybenzyl)-N-methyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.744546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44427097
• LogD (pH = 7.4): 1.4701731
• Log P: 1.5272082
• 摩尔折射率: 112.009 cm^3
• 极化性: 43.426334 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.31
• LOG S: -0.63
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6