5-(2,6-dimethoxyphenyl)-3-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine

• ChemBase编号: 546308
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N1C(CCN2CCOCC2)CCCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N1CCCCC1CCN1CCOCC1)OC
• InChI: InChI=1S/C22H31N5O3/c1-28-19-7-5-8-20(29-2)21(19)18-16-23-25-22(24-18)27-10-4-3-6-17(27)9-11-26-12-14-30-15-13-26/h5,7-8,16-17H,3-4,6,9-15H2,1-2H3
• InChIKey: DXZIPMATPOMPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-3-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-3-{2-[2-(morpholin-4-yl)ethyl]piperidin-1-yl}-1,2,4-triazine
• 别名: 5-(2,6-dimethoxyphenyl)-3-{2-[2-(4-morpholinyl)ethyl]-1-piperidinyl}-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.85801154
• LogD (pH = 7.4): 2.205821
• Log P: 2.3447657
• 摩尔折射率: 118.422 cm^3
• 极化性: 45.810364 Å^3
• 极化表面积: 72.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.59
• 极化表面积: 72.84 Å^2
• 可自由旋转的化学键: 5