1-(cyclopropylmethyl)-4-{1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazine

• ChemBase编号: 751900
• 分子式: C18H22FN5O
• 平均质量: 343.3985832
• 单一同位素质量: 343.18083857
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N1CCN(CC2CC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccc(cc1)F)N1CCN(CC1)CC1CC1
• InChI: InChI=1S/C18H22FN5O/c19-16-5-3-15(4-6-16)12-24-13-17(20-21-24)18(25)23-9-7-22(8-10-23)11-14-1-2-14/h3-6,13-14H,1-2,7-12H2
• InChIKey: AODQKVLKJPFBAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3623363
• LogD (pH = 7.4): 1.9271216
• Log P: 2.1989448
• 摩尔折射率: 104.6393 cm^3
• 极化性: 34.95443 Å^3
• 极化表面积: 54.26 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: 1.88
• LOG S: -2.75
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5