1-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]-4-methylpiperazine

• ChemBase编号: 486994
• 分子式: C18H19ClF3N3O
• 平均质量: 385.8111696
• 单一同位素质量: 385.11687458
• SMILES: C(c1cc(c(nc1)Oc1c(CN2CCN(CC2)C)cccc1)Cl)(F)(F)F
• Canonical SMILES: CN1CCN(CC1)Cc1ccccc1Oc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C18H19ClF3N3O/c1-24-6-8-25(9-7-24)12-13-4-2-3-5-16(13)26-17-15(19)10-14(11-23-17)18(20,21)22/h2-5,10-11H,6-9,12H2,1H3
• InChIKey: NCSPEQWHKAVVMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]-4-methylpiperazine
• IUPAC传统名: 1-[(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]-4-methylpiperazine
• 别名: 1-(2-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6022198
• LogD (pH = 7.4): 3.3715825
• Log P: 4.1207275
• 摩尔折射率: 95.8267 cm^3
• 极化性: 36.093212 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: 2.53
• LOG S: -3.17
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4