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

• ChemBase编号: 573297
• 分子式: C19H22FN5O2
• 平均质量: 371.4086832
• 单一同位素质量: 371.17575319
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C19H22FN5O2/c20-15-7-5-14(6-8-15)11-24-12-17(21-22-24)19(27)23-9-10-25(18(26)13-23)16-3-1-2-4-16/h5-8,12,16H,1-4,9-11,13H2
• InChIKey: UCDFMWPZOMDGIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.415527
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8728175
• LogD (pH = 7.4): 1.8728176
• Log P: 1.8728176
• 摩尔折射率: 108.7916 cm^3
• 极化性: 36.53189 Å^3
• 极化表面积: 71.33 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: 0
• Log P: 2.18
• LOG S: -3.28
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4