1-{4-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 853582
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: c1(c(c(ccc1F)F)F)CNCc1c(N2CCN(C(=O)C)CC2)nccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C19H21F3N4O/c1-13(27)25-7-9-26(10-8-25)19-14(3-2-6-24-19)11-23-12-15-16(20)4-5-17(21)18(15)22/h2-6,23H,7-12H2,1H3
• InChIKey: QMCAXEQTBKKALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-({[(2,3,6-trifluorophenyl)methyl]amino}methyl)pyridin-2-yl]piperazin-1-yl}ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(2,3,6-trifluorobenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.69021577
• LogD (pH = 7.4): 2.0970566
• Log P: 2.2430165
• 摩尔折射率: 97.4743 cm^3
• 极化性: 35.996456 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.15
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5