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

• ChemBase编号: 328157
• 分子式: C20H26N4O4S
• 平均质量: 418.50984
• 单一同位素质量: 418.16747633
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ncsc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNC(=O)C1CC(=O)NCCc1cscn1
• InChI: InChI=1S/C20H26N4O4S/c1-27-17-4-3-14(9-18(17)28-2)11-24-8-7-22-20(26)16(24)10-19(25)21-6-5-15-12-29-13-23-15/h3-4,9,12-13,16H,5-8,10-11H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: LBRBNVJFBOXTJI-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-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
• 别名: 2-[1-(3,4-dimethoxybenzyl)-3-oxo-2-piperazinyl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.402975
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.13853453
• LogD (pH = 7.4): 0.35600153
• Log P: 0.36792818
• 摩尔折射率: 109.608 cm^3
• 极化性: 42.577553 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.44
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7