1-[(2-chloro-5-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 858884
• 分子式: C17H25ClFN3
• 平均质量: 325.8519032
• 单一同位素质量: 325.17210372
• SMILES: c1(CN2CCN(C3CCN(CC3)C)CC2)c(ccc(c1)F)Cl
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cc(F)ccc1Cl
• InChI: InChI=1S/C17H25ClFN3/c1-20-6-4-16(5-7-20)22-10-8-21(9-11-22)13-14-12-15(19)2-3-17(14)18/h2-3,12,16H,4-11,13H2,1H3
• InChIKey: KDSFELICDZANKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-5-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(2-chloro-5-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-(2-chloro-5-fluorobenzyl)-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0634558
• LogD (pH = 7.4): 0.6457959
• Log P: 2.5353148
• 摩尔折射率: 91.1231 cm^3
• 极化性: 35.219067 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.37
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3