5-(3-fluoro-4-methoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 572618
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(nc(c2cc(c(cc2)OC)F)cnn1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1ccc(cc1F)c1cnnc(n1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22FN5O2/c1-28-20-7-6-16(10-18(20)22)19-12-24-26-21(25-19)27-9-3-5-17(13-27)29-14-15-4-2-8-23-11-15/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3
• InChIKey: ZXGKRTHDLCUWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluoro-4-methoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3-fluoro-4-methoxyphenyl)-3-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(3-fluoro-4-methoxyphenyl)-3-[3-(3-pyridinylmethoxy)-1-piperidinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7400491
• LogD (pH = 7.4): 2.799465
• Log P: 2.8002915
• 摩尔折射率: 109.1144 cm^3
• 极化性: 41.62808 Å^3
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.41
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 5