1-(1-methylpiperidin-4-yl)-4-{[2-(trifluoromethoxy)phenyl]methyl}piperazine

• ChemBase编号: 548504
• 分子式: C18H26F3N3O
• 平均质量: 357.4137496
• 单一同位素质量: 357.20279713
• SMILES: C(Oc1c(CN2CCN(C3CCN(CC3)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C18H26F3N3O/c1-22-8-6-16(7-9-22)24-12-10-23(11-13-24)14-15-4-2-3-5-17(15)25-18(19,20)21/h2-5,16H,6-14H2,1H3
• InChIKey: OIJTWEXZFURDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-{[2-(trifluoromethoxy)phenyl]methyl}piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-[2-(trifluoromethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4019299
• LogD (pH = 7.4): 1.3152672
• Log P: 3.2196798
• 摩尔折射率: 89.1722 cm^3
• 极化性: 35.381935 Å^3
• 极化表面积: 18.95 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: 2.47
• LOG S: -2.91
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5