1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-(4H-1,2,4-triazol-4-yl)propan-1-one

• ChemBase编号: 855616
• 分子式: C16H20FN5O
• 平均质量: 317.3613032
• 单一同位素质量: 317.16518851
• SMILES: N1(C(=O)CCn2cnnc2)CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCn1cnnc1
• InChI: InChI=1S/C16H20FN5O/c17-15-3-1-2-14(10-15)11-20-6-8-22(9-7-20)16(23)4-5-21-12-18-19-13-21/h1-3,10,12-13H,4-9,11H2
• InChIKey: WRDCZQLHTAJLGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7001494
• LogD (pH = 7.4): 0.15236026
• Log P: 0.18770039
• 摩尔折射率: 87.4044 cm^3
• 极化性: 32.28523 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: 4
• 质子供体: 0
• Log P: 0.44
• LOG S: -1.89
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5