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

• ChemBase编号: 586224
• 分子式: C18H21N5S
• 平均质量: 339.45784
• 单一同位素质量: 339.1517667
• SMILES: n1c([nH]nc1C)C1CCN(Cc2nc(cs2)c2ccccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5S/c1-13-19-18(22-21-13)15-7-9-23(10-8-15)11-17-20-16(12-24-17)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,19,21,22)
• InChIKey: UYDLKSKUPWGRPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.6442995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.207936
• LogD (pH = 7.4): 2.887877
• Log P: 3.3022277
• 摩尔折射率: 97.6231 cm^3
• 极化性: 38.10233 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.9
• LOG S: -3.14
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4