2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

• ChemBase编号: 412988
• 分子式: C22H30N4O4S
• 平均质量: 446.563
• 单一同位素质量: 446.19877646
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCc1c(ncs1)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCCc1scnc1C
• InChI: InChI=1S/C22H30N4O4S/c1-15-20(31-14-25-15)5-4-8-23-21(27)12-17-22(28)24-9-10-26(17)13-16-6-7-18(29-2)19(11-16)30-3/h6-7,11,14,17H,4-5,8-10,12-13H2,1-3H3,(H,23,27)(H,24,28)
• InChIKey: NYJLGQFLLKQYME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[3-(4-methyl-1,3-thiazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.639688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5399741
• LogD (pH = 7.4): 1.0345598
• Log P: 1.046483
• 摩尔折射率: 119.3164 cm^3
• 极化性: 46.163944 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.14
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 8