methyl 4-[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate

• ChemBase编号: 430371
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2CCN(c3ccc(C(=O)OC)cc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H21N3O4S/c1-12-15(26-18(19-12)25-3)16(22)21-10-8-20(9-11-21)14-6-4-13(5-7-14)17(23)24-2/h4-7H,8-11H2,1-3H3
• InChIKey: URSHGDWAOFKAQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]benzoate
• 别名: methyl 4-{4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4621036
• LogD (pH = 7.4): 2.4621358
• Log P: 2.462136
• 摩尔折射率: 99.0242 cm^3
• 极化性: 37.124157 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.11
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 5