1-[(3-chloro-4-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 516648
• 分子式: C17H25ClFN3
• 平均质量: 325.8519032
• 单一同位素质量: 325.17210372
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2cc(c(cc2)F)Cl)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C17H25ClFN3/c1-20-6-4-15(5-7-20)22-10-8-21(9-11-22)13-14-2-3-17(19)16(18)12-14/h2-3,12,15H,4-11,13H2,1H3
• InChIKey: HYPYJSGAPBXUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-4-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[(3-chloro-4-fluorophenyl)methyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-(3-chloro-4-fluorobenzyl)-4-(1-methylpiperidin-4-yl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1346188
• LogD (pH = 7.4): 0.60461473
• Log P: 2.5353148
• 摩尔折射率: 91.1231 cm^3
• 极化性: 35.2464 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.51
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3