1-{[3-(difluoromethoxy)phenyl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine

• ChemBase编号: 838745
• 分子式: C19H23F2N3O
• 平均质量: 347.4022264
• 单一同位素质量: 347.18091881
• SMILES: N1(c2cc(nc(c2)C)C)CCN(Cc2cc(OC(F)F)ccc2)CC1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CCN(CC1)c1cc(C)nc(c1)C)F
• InChI: InChI=1S/C19H23F2N3O/c1-14-10-17(11-15(2)22-14)24-8-6-23(7-9-24)13-16-4-3-5-18(12-16)25-19(20)21/h3-5,10-12,19H,6-9,13H2,1-2H3
• InChIKey: MQFGAFDYHCFSPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(difluoromethoxy)phenyl]methyl}-4-(2,6-dimethylpyridin-4-yl)piperazine
• 别名: 1-[3-(difluoromethoxy)benzyl]-4-(2,6-dimethyl-4-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42894778
• LogD (pH = 7.4): 1.504426
• Log P: 3.4670372
• 摩尔折射率: 94.6475 cm^3
• 极化性: 35.613888 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: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.57
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5