1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine

• ChemBase编号: 685835
• 分子式: C18H20F3N3O
• 平均质量: 351.3661096
• 单一同位素质量: 351.15584694
• SMILES: C(Oc1cc(c2ncc(CN3CCN(CC3)C)cc2)ccc1)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H20F3N3O/c1-23-7-9-24(10-8-23)13-14-5-6-17(22-12-14)15-3-2-4-16(11-15)25-18(19,20)21/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: SKMAAOSWKYYPBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine
• 别名: 1-methyl-4-({6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3385568
• LogD (pH = 7.4): 3.1133306
• Log P: 4.008277
• 摩尔折射率: 86.3284 cm^3
• 极化性: 35.371063 Å^3
• 极化表面积: 28.6 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.57
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5