1-[(4-chlorophenyl)methyl]-4-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)piperazine

• ChemBase编号: 551026
• 分子式: C17H20ClN3O2S
• 平均质量: 365.8776
• 单一同位素质量: 365.09647558
• SMILES: c1(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c(nc(s1)OC)C
• Canonical SMILES: COc1sc(c(n1)C)C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C17H20ClN3O2S/c1-12-15(24-17(19-12)23-2)16(22)21-9-7-20(8-10-21)11-13-3-5-14(18)6-4-13/h3-6H,7-11H2,1-2H3
• InChIKey: SSTCBWWCIQIEQC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6040142
• LogD (pH = 7.4): 2.8908432
• Log P: 2.8960567
• 摩尔折射率: 95.9178 cm^3
• 极化性: 36.755802 Å^3
• 极化表面积: 45.67 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: 1.93
• LOG S: -3.52
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4