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

• ChemBase ID: 658121
• Molecular Formular: C19H29N7O3
• Molecular Mass: 403.47866
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-{1-[6-(dimethylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidine-4-carboxylate
• Synonyms: ethyl 1'-[6-(dimethylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -1.372075
• LogD (pH = 7.4): 0.3693419
• Log P: 1.5455543
• Molar Refractivity: 113.8015 cm^3
• Polarizability: 40.684414 Å^3
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 3.06
• LOG S: -3.34
• Polar Surface Area: 100.72 Å^2
• Rotatable Bonds: 3