3-[3-(methoxymethyl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine

• ChemBase编号: 428651
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(nc(c2cc(c(c(c2)OC)OC)OC)cnn1)N1CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)c1nncc(n1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C19H26N4O4/c1-24-12-13-6-5-7-23(11-13)19-21-15(10-20-22-19)14-8-16(25-2)18(27-4)17(9-14)26-3/h8-10,13H,5-7,11-12H2,1-4H3
• InChIKey: VBVQUNFLSDZCBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(methoxymethyl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• IUPAC传统名: 3-[3-(methoxymethyl)piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine
• 别名: 3-[3-(methoxymethyl)-1-piperidinyl]-5-(3,4,5-trimethoxyphenyl)-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): 1.8801135
• LogD (pH = 7.4): 1.8801998
• Log P: 1.8802009
• 摩尔折射率: 104.3087 cm^3
• 极化性: 40.16545 Å^3
• 极化表面积: 78.83 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: 1.72
• LOG S: -3.53
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3