1-{2-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 536026
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: c1(n(nc(n1)Cc1sccc1)C1CCCCC1)C1N(C(=O)C)CCCC1
• Canonical SMILES: CC(=O)N1CCCCC1c1nc(nn1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C20H28N4OS/c1-15(25)23-12-6-5-11-18(23)20-21-19(14-17-10-7-13-26-17)22-24(20)16-8-3-2-4-9-16/h7,10,13,16,18H,2-6,8-9,11-12,14H2,1H3
• InChIKey: ILXJOPHGHHBEDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-cyclohexyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{2-[2-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-acetyl-2-[1-cyclohexyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.980323
• LogD (pH = 7.4): 3.9803402
• Log P: 3.9803405
• 摩尔折射率: 115.4141 cm^3
• 极化性: 39.87881 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.24
• LOG S: -4.68
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4