1-[(3-fluorophenyl)methyl]-4-{1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 355201
• 分子式: C20H25FN6O3
• 平均质量: 416.4493032
• 单一同位素质量: 416.19721691
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1nnn(c1)CCN1CCOCC1
• InChI: InChI=1S/C20H25FN6O3/c21-17-3-1-2-16(12-17)13-25-5-6-26(15-19(25)28)20(29)18-14-27(23-22-18)7-4-24-8-10-30-11-9-24/h1-3,12,14H,4-11,13,15H2
• InChIKey: NVVMSRRMBZUHNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402046
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62392765
• LogD (pH = 7.4): 0.2777174
• Log P: 0.3182598
• 摩尔折射率: 119.472 cm^3
• 极化性: 40.62585 Å^3
• 极化表面积: 83.8 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: 7
• 质子供体: 0
• Log P: 0.83
• LOG S: -0.29
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 6