4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

• ChemBase编号: 691603
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: n1c(csc1CN1CCC(Cc2n(cnn2)C)CC1)c1ccccc1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5S/c1-23-14-20-22-18(23)11-15-7-9-24(10-8-15)12-19-21-17(13-25-19)16-5-3-2-4-6-16/h2-6,13-15H,7-12H2,1H3
• InChIKey: KQXDXMZWEUCNDK-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-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine
• 别名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.14664207
• LogD (pH = 7.4): 1.8736525
• Log P: 2.4058003
• 摩尔折射率: 102.78 cm^3
• 极化性: 39.955917 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: 2.17
• LOG S: -2.63
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5