1-(3-methoxyphenyl)-5-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-one

• ChemBase编号: 527543
• 分子式: C22H23N3O2S
• 平均质量: 393.50192
• 单一同位素质量: 393.15109799
• SMILES: N1(C(=O)CN(C(C1)C)Cc1sc(nc1)c1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CC(C)N(CC1=O)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C22H23N3O2S/c1-16-13-25(18-9-6-10-19(11-18)27-2)21(26)15-24(16)14-20-12-23-22(28-20)17-7-4-3-5-8-17/h3-12,16H,13-15H2,1-2H3
• InChIKey: ZMTHYWVHBPUEIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-5-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-5-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-5-methyl-4-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.517479
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.073263
• LogD (pH = 7.4): 3.5818646
• Log P: 3.5943751
• 摩尔折射率: 121.0856 cm^3
• 极化性: 43.532627 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.66
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5