4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

• ChemBase编号: 421578
• 分子式: C17H26N6
• 平均质量: 314.42854
• 单一同位素质量: 314.22189486
• SMILES: n1(c(nnc1C1CCN(C/C(=C/C)/C)CC1)Cn1cncc1)C
• Canonical SMILES: C/C=C(/CN1CCC(CC1)c1nnc(n1C)Cn1cncc1)\C
• InChI: InChI=1S/C17H26N6/c1-4-14(2)11-22-8-5-15(6-9-22)17-20-19-16(21(17)3)12-23-10-7-18-13-23/h4,7,10,13,15H,5-6,8-9,11-12H2,1-3H3/b14-4+
• InChIKey: SQNSTYZLCILHJH-LNKIKWGQSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-[(2E)-2-methylbut-2-en-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.523571
• LogD (pH = 7.4): -0.34078524
• Log P: 0.9917824
• 摩尔折射率: 95.202 cm^3
• 极化性: 35.08588 Å^3
• 极化表面积: 51.77 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: 1.74
• LOG S: -1.97
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5