4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase编号: 661870
• 分子式: C21H26FN5O2
• 平均质量: 399.4618432
• 单一同位素质量: 399.20705332
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)CC1CCCCC1
• InChI: InChI=1S/C21H26FN5O2/c22-18-8-4-7-17(11-18)12-25-9-10-26(15-20(25)28)21(29)19-14-27(24-23-19)13-16-5-2-1-3-6-16/h4,7-8,11,14,16H,1-3,5-6,9-10,12-13,15H2
• InChIKey: WGQNXKMZCXZQOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
• 别名: 4-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1-(3-fluorobenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.402046
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6323988
• LogD (pH = 7.4): 2.632399
• Log P: 2.632399
• 摩尔折射率: 118.1234 cm^3
• 极化性: 40.19002 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.46
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5