ethyl 1-{1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidine-4-carboxylate

• ChemBase编号: 658121
• 分子式: C19H29N7O3
• 平均质量: 403.47866
• 单一同位素质量: 403.23318782
• SMILES: n1c2c(nc(c1N1CCC(N3CCC(C(=O)OCC)CC3)CC1)N(C)C)non2
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N(C)C
• InChI: InChI=1S/C19H29N7O3/c1-4-28-19(27)13-5-9-25(10-6-13)14-7-11-26(12-8-14)18-17(24(2)3)20-15-16(21-18)23-29-22-15/h13-14H,4-12H2,1-3H3
• InChIKey: ZIOATRICLLAKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-{1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidine-4-carboxylate
• 别名: ethyl 1'-[6-(dimethylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -1.372075
• LogD (pH = 7.4): 0.3693419
• Log P: 1.5455543
• 摩尔折射率: 113.8015 cm^3
• 极化性: 40.684414 Å^3
• 极化表面积: 100.72 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: 8
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.34
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3