ethyl 4-{[(1R,2S)-2-(pyridine-2-amido)cyclobutyl]amino}piperidine-1-carboxylate

• ChemBase ID: 698551
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)OCC)CCC(N[C@H]2[C@@H](NC(=O)c3ncccc3)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N[C@@H]1CC[C@@H]1NC(=O)c1ccccn1
• InChI: InChI=1S/C18H26N4O3/c1-2-25-18(24)22-11-8-13(9-12-22)20-14-6-7-15(14)21-17(23)16-5-3-4-10-19-16/h3-5,10,13-15,20H,2,6-9,11-12H2,1H3,(H,21,23)/t14-,15+/m1/s1
• InChIKey: DHGVOKGUTNXNFB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(1R,2S)-2-(pyridine-2-amido)cyclobutyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[(1R,2S)-2-(pyridine-2-amido)cyclobutyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-({(1R*,2S*)-2-[(2-pyridinylcarbonyl)amino]cyclobutyl}amino)-1-piperidinecarboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.06
• LOG S: -3.09
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.5828817
• LogD (pH = 7.4): -1.5868487
• Log P: 0.60646784
• Molar Refractivity: 93.2045 cm^3
• Polarizability: 36.36484 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.66446
• H Acceptors: 4