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

• ChemBase编号: 318038
• 分子式: C19H21N5OS
• 平均质量: 367.46794
• 单一同位素质量: 367.14668132
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(Cc2n(cnn2)c2ccccc2)CC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCC(CC1)Cc1nncn1c1ccccc1
• InChI: InChI=1S/C19H21N5OS/c1-14-21-17(12-26-14)19(25)23-9-7-15(8-10-23)11-18-22-20-13-24(18)16-5-3-2-4-6-16/h2-6,12-13,15H,7-11H2,1H3
• InChIKey: XMXRXIDYIRAZEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-phenyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(2-methyl-1,3-thiazole-4-carbonyl)-4-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-4-[(4-phenyl-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): 1.822571
• LogD (pH = 7.4): 1.8230215
• Log P: 1.8230273
• 摩尔折射率: 113.1835 cm^3
• 极化性: 38.76021 Å^3
• 极化表面积: 63.91 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: 1.48
• LOG S: -3.14
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4