2-methyl-4-(4-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine

• ChemBase编号: 539665
• 分子式: C20H28N4S
• 平均质量: 356.52812
• 单一同位素质量: 356.20346792
• SMILES: c1(ncc(s1)CN1C(CN(c2ccc(cc2)C)CC1)C)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)N1CCN(C(C1)C)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C20H28N4S/c1-16-5-7-18(8-6-16)24-12-11-23(17(2)14-24)15-19-13-21-20(25-19)22-9-3-4-10-22/h5-8,13,17H,3-4,9-12,14-15H2,1-2H3
• InChIKey: GXJVHLZUWJPEOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(4-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• IUPAC传统名: 2-methyl-4-(4-methylphenyl)-1-{[2-(pyrrolidin-1-yl)-1,3-thiazol-5-yl]methyl}piperazine
• 别名: 2-methyl-4-(4-methylphenyl)-1-{[2-(1-pyrrolidinyl)-1,3-thiazol-5-yl]methyl}piperazine

理论计算性质

JChem

• 摩尔折射率: 107.0447 cm^3
• 极化性: 40.21652 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5000818
• LogD (pH = 7.4): 4.1691456
• Log P: 4.572202

Provided by Chembridge

• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.17