methyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 705581
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: N1(C(=O)OC)CCN(C(=O)CCc2c(ncs2)C)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C13H19N3O3S/c1-10-11(20-9-14-10)3-4-12(17)15-5-7-16(8-6-15)13(18)19-2/h9H,3-8H2,1-2H3
• InChIKey: OSSGZZXESSUKME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperazine-1-carboxylate
• 别名: methyl 4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.31154636
• LogD (pH = 7.4): 0.31187552
• Log P: 0.31187972
• 摩尔折射率: 75.2651 cm^3
• 极化性: 28.923994 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.29
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4