1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 516191
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2CCN(C(=O)c3cc(OC)ccc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)c1sc(nc1C)OC
• InChI: InChI=1S/C18H21N3O4S/c1-12-15(26-18(19-12)25-3)17(23)21-9-7-20(8-10-21)16(22)13-5-4-6-14(11-13)24-2/h4-6,11H,7-10H2,1-3H3
• InChIKey: NTZNSRYLNPXFPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)-4-(3-methoxybenzoyl)piperazine
• 别名: 1-(3-methoxybenzoyl)-4-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4909363
• LogD (pH = 7.4): 1.4909364
• Log P: 1.4909364
• 摩尔折射率: 97.9053 cm^3
• 极化性: 36.92556 Å^3
• 极化表面积: 71.97 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: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.32
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 4