3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine

• ChemBase编号: 569889
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)c1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C23H26N4O2/c1-17-6-3-4-8-21(17)22-14-24-26-23(25-22)27-13-5-7-18(15-27)16-29-20-11-9-19(28-2)10-12-20/h3-4,6,8-12,14,18H,5,7,13,15-16H2,1-2H3
• InChIKey: OFYPRDWWPIAITD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]-5-(2-methylphenyl)-1,2,4-triazine
• 别名: 3-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-5-(2-methylphenyl)-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3998885
• LogD (pH = 7.4): 4.3999887
• Log P: 4.39999
• 摩尔折射率: 115.9322 cm^3
• 极化性: 44.63499 Å^3
• 极化表面积: 60.37 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: 5
• 质子供体: 0
• Log P: 4.75
• LOG S: -5.66
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5