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

• ChemBase编号: 525540
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nc(c2ccc(cc2)OC)cnn1)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc(cc1)c1cnnc(n1)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H23N5O2/c1-27-18-6-4-17(5-7-18)20-14-23-25-21(24-20)26-11-8-19(9-12-26)28-15-16-3-2-10-22-13-16/h2-7,10,13-14,19H,8-9,11-12,15H2,1H3
• InChIKey: LKZLNZHXEOYXRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(4-methoxyphenyl)-3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(4-methoxyphenyl)-3-[4-(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): 2.13991
• LogD (pH = 7.4): 2.1993597
• Log P: 2.2001865
• 摩尔折射率: 109.1188 cm^3
• 极化性: 41.967915 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: 2.27
• LOG S: -4.03
• 极化表面积: 73.26 Å^2
• 可自由旋转的化学键: 5