1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 548030
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H27N3O2S/c1-15(2)19-21-16(3)18(26-19)20(24)23-11-9-22(10-12-23)13-14-25-17-7-5-4-6-8-17/h4-8,15H,9-14H2,1-3H3
• InChIKey: SGSCPTYGNXJIAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2881358
• LogD (pH = 7.4): 3.0260775
• Log P: 3.0515966
• 摩尔折射率: 104.7582 cm^3
• 极化性: 40.27819 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6