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

• ChemBase编号: 759984
• 分子式: C18H29N7
• 平均质量: 343.46976
• 单一同位素质量: 343.24844396
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)C1CCNCC1
• InChI: InChI=1S/C18H29N7/c1-14-20-9-12-25(14)13-17-21-22-18(23(17)2)15-5-10-24(11-6-15)16-3-7-19-8-4-16/h9,12,15-16,19H,3-8,10-11,13H2,1-2H3
• InChIKey: HWOYDWQSEILUEJ-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-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-(piperidin-4-yl)piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.9959292
• LogD (pH = 7.4): -4.0222464
• Log P: -0.6026407
• 摩尔折射率: 100.6809 cm^3
• 极化性: 37.891685 Å^3
• 极化表面积: 63.8 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: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -2.2
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 4