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

• ChemBase编号: 452455
• 分子式: C18H20N4S
• 平均质量: 324.4432
• 单一同位素质量: 324.14086766
• SMILES: c1(nnc[nH]1)C1CN(Cc2sc(cc2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)c1ccc(s1)CN1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C18H20N4S/c1-2-5-14(6-3-1)17-9-8-16(23-17)12-22-10-4-7-15(11-22)18-19-13-20-21-18/h1-3,5-6,8-9,13,15H,4,7,10-12H2,(H,19,20,21)
• InChIKey: WERMOKIARRFYKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.560106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.36849576
• LogD (pH = 7.4): 1.066645
• Log P: 2.2220292
• 摩尔折射率: 95.6648 cm^3
• 极化性: 37.24394 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4