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

• ChemBase编号: 533918
• 分子式: C18H20F3N5O
• 平均质量: 379.3795096
• 单一同位素质量: 379.16199495
• SMILES: C(c1c(NCc2c(N3CCN(C(=O)C)CC3)nccc2)nccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNc1ncccc1C(F)(F)F
• InChI: InChI=1S/C18H20F3N5O/c1-13(27)25-8-10-26(11-9-25)17-14(4-2-7-23-17)12-24-16-15(18(19,20)21)5-3-6-22-16/h2-7H,8-12H2,1H3,(H,22,24)
• InChIKey: ISXCCNNSEGCOOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.385422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9484275
• LogD (pH = 7.4): 1.9537557
• Log P: 1.9839735
• 摩尔折射率: 97.9012 cm^3
• 极化性: 34.89432 Å^3
• 极化表面积: 61.36 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: 0.71
• LOG S: -4.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4