5-(3,4-dimethoxyphenyl)-3-[4-(thiomorpholin-4-yl)piperidin-1-yl]-1,2,4-triazine

• ChemBase编号: 855984
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(nc(c2cc(c(cc2)OC)OC)cnn1)N1CCC(N2CCSCC2)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H27N5O2S/c1-26-18-4-3-15(13-19(18)27-2)17-14-21-23-20(22-17)25-7-5-16(6-8-25)24-9-11-28-12-10-24/h3-4,13-14,16H,5-12H2,1-2H3
• InChIKey: YLBGZRPACOYDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-3-[4-(thiomorpholin-4-yl)piperidin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-3-[4-(thiomorpholin-4-yl)piperidin-1-yl]-1,2,4-triazine
• 别名: 5-(3,4-dimethoxyphenyl)-3-[4-(4-thiomorpholinyl)-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): -0.8833201
• LogD (pH = 7.4): 0.873678
• Log P: 1.9624934
• 摩尔折射率: 115.462 cm^3
• 极化性: 44.488464 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.15
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 3