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

• ChemBase编号: 458098
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: n1(c(nnc1C1CCN(Cc2cc(ccc2)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C20H26N6/c1-16-4-3-5-17(12-16)13-25-9-6-18(7-10-25)20-23-22-19(24(20)2)14-26-11-8-21-15-26/h3-5,8,11-12,15,18H,6-7,9-10,13-14H2,1-2H3
• InChIKey: TXAYMPUBZPODKY-UHFFFAOYSA-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-[(3-methylphenyl)methyl]piperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-[(3-methylphenyl)methyl]piperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-(3-methylbenzyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.8058264
• LogD (pH = 7.4): 0.29415745
• Log P: 1.8684309
• 摩尔折射率: 105.7376 cm^3
• 极化性: 39.31872 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: 1.84
• LOG S: -2.32
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5