ethyl 4-{[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 579686
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)NC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)Nc1nncc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C19H25N5O4/c1-4-28-19(25)24-9-7-13(8-10-24)21-18-22-16(12-20-23-18)15-6-5-14(26-2)11-17(15)27-3/h5-6,11-13H,4,7-10H2,1-3H3,(H,21,22,23)
• InChIKey: YLOHKKQSEPPAPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.394
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1690106
• LogD (pH = 7.4): 1.1690613
• Log P: 1.1690624
• 摩尔折射率: 106.5105 cm^3
• 极化性: 40.71031 Å^3
• 极化表面积: 98.7 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: 1
• Log P: 2.35
• LOG S: -4.85
• 极化表面积: 98.7 Å^2
• 可自由旋转的化学键: 3