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

• ChemBase编号: 337543
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: n1c(sc(c1C)C)CCNC(=O)CC1N(Cc2cc(c(cc2)OC)C)CCNC1=O
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C22H30N4O3S/c1-14-11-17(5-6-19(14)29-4)13-26-10-9-24-22(28)18(26)12-20(27)23-8-7-21-25-15(2)16(3)30-21/h5-6,11,18H,7-10,12-13H2,1-4H3,(H,23,27)(H,24,28)
• InChIKey: IRGOSMWGRGBVDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.678487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9388471
• LogD (pH = 7.4): 1.7743112
• Log P: 1.8079463
• 摩尔折射率: 117.683 cm^3
• 极化性: 45.30895 Å^3
• 极化表面积: 83.56 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: 2
• Log P: 2.71
• LOG S: -3.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7