4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(propan-2-yl)piperidine

• ChemBase编号: 345343
• 分子式: C16H26N6
• 平均质量: 302.41784
• 单一同位素质量: 302.22189486
• SMILES: n1(c(nnc1C1CCN(CC1)C(C)C)Cn1c(ncc1)C)C
• Canonical SMILES: CC(N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C)C
• InChI: InChI=1S/C16H26N6/c1-12(2)21-8-5-14(6-9-21)16-19-18-15(20(16)4)11-22-10-7-17-13(22)3/h7,10,12,14H,5-6,8-9,11H2,1-4H3
• InChIKey: FPJZCBZUYYSRQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-(propan-2-yl)piperidine
• IUPAC传统名: 1-isopropyl-4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• 别名: 1-isopropyl-4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.693407
• LogD (pH = 7.4): -1.3319764
• Log P: 0.5269841
• 摩尔折射率: 89.6919 cm^3
• 极化性: 33.40964 Å^3
• 极化表面积: 51.77 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: 0
• Log P: 0.91
• LOG S: -1.18
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4