4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{[2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl}piperidine

• ChemBase编号: 379057
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c1(ncc(s1)CN1CCC(Cc2n(cnn2)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1ncc(s1)CN1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C20H25N5S/c1-15-5-3-4-6-18(15)20-21-12-17(26-20)13-25-9-7-16(8-10-25)11-19-23-22-14-24(19)2/h3-6,12,14,16H,7-11,13H2,1-2H3
• InChIKey: PFXDMMSRCJFDCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.078039534
• LogD (pH = 7.4): 1.8264966
• Log P: 2.970189
• 摩尔折射率: 118.6157 cm^3
• 极化性: 41.042667 Å^3
• 极化表面积: 46.84 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: 2.37
• LOG S: -2.9
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5