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

• ChemBase编号: 580830
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n1(c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C/C=C/c1ccccc1)Cn1ccnc1C
• InChI: InChI=1S/C22H28N6/c1-18-23-12-16-28(18)17-21-24-25-22(26(21)2)20-10-14-27(15-11-20)13-6-9-19-7-4-3-5-8-19/h3-9,12,16,20H,10-11,13-15,17H2,1-2H3/b9-6+
• InChIKey: XOEOGTKGNIRBBL-RMKNXTFCSA-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-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• IUPAC传统名: 4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}-1-[(2E)-3-phenylprop-2-en-1-yl]piperidine
• 别名: 4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(2E)-3-phenylprop-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): -1.6747538
• LogD (pH = 7.4): 0.8760985
• Log P: 2.0879898
• 摩尔折射率: 115.4557 cm^3
• 极化性: 42.842224 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.8
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 6