1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

• ChemBase编号: 514887
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C23H31N5O/c29-23(22-19-28(25-24-22)18-21-10-5-2-6-11-21)27-16-14-26(15-17-27)13-7-12-20-8-3-1-4-9-20/h1,3-4,7-9,12,19,21H,2,5-6,10-11,13-18H2/b12-7+
• InChIKey: QEPWMVPFDQOFRF-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
• 别名: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2015705
• LogD (pH = 7.4): 3.9718459
• Log P: 3.9998643
• 摩尔折射率: 128.5445 cm^3
• 极化性: 44.300354 Å^3
• 极化表面积: 54.26 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: 5
• 质子供体: 0
• Log P: 4.02
• LOG S: -4.26
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6