1-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine

• ChemBase编号: 646170
• 分子式: C18H27ClFN3
• 平均质量: 339.8784832
• 单一同位素质量: 339.18775378
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C18H27ClFN3/c1-21-7-9-22(10-8-21)13-16-3-2-6-23(14-16)12-15-4-5-17(19)18(20)11-15/h4-5,11,16H,2-3,6-10,12-14H2,1H3
• InChIKey: NJEFHWMGFHLGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• IUPAC传统名: 1-({1-[(4-chloro-3-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methylpiperazine
• 别名: 1-{[1-(4-chloro-3-fluorobenzyl)piperidin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.789614
• LogD (pH = 7.4): 1.2967235
• Log P: 3.0374725
• 摩尔折射率: 95.8423 cm^3
• 极化性: 37.08578 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -2.73
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4