ethyl 6-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 469412
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2ncc(C(=O)OCC)cc2)CCN(CC1)C1CCOCC1
• Canonical SMILES: CCOC(=O)c1ccc(nc1)N1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C17H25N3O3/c1-2-23-17(21)14-3-4-16(18-13-14)20-9-7-19(8-10-20)15-5-11-22-12-6-15/h3-4,13,15H,2,5-12H2,1H3
• InChIKey: ABYQAWJKCVUABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 6-[4-(oxan-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 6-[4-(tetrahydro-2H-pyran-4-yl)piperazin-1-yl]nicotinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.99971545
• LogD (pH = 7.4): 0.7766213
• Log P: 1.6266654
• 摩尔折射率: 89.9427 cm^3
• 极化性: 34.179043 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 0.6
• LOG S: -1.04
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5