1-(4-fluorophenyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazine

• ChemBase编号: 521515
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: c1(n(ccn1)CCOC)CN1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: COCCn1ccnc1CN1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN4O/c1-23-13-12-22-7-6-19-17(22)14-20-8-10-21(11-9-20)16-4-2-15(18)3-5-16/h2-7H,8-14H2,1H3
• InChIKey: XTWGHRVMLPCZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazine
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[1-(2-methoxyethyl)imidazol-2-yl]methyl}piperazine
• 别名: 1-(4-fluorophenyl)-4-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1045052
• LogD (pH = 7.4): 1.8897036
• Log P: 1.9269813
• 摩尔折射率: 89.5877 cm^3
• 极化性: 33.679996 Å^3
• 极化表面积: 33.53 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: 3
• 质子供体: 0
• Log P: 1.91
• LOG S: -2.15
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6