ethyl 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-amido}cyclobutane-1-carboxylate

• ChemBase ID: 408578
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)NC1(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1(CCC1)NC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C19H27N3O4/c1-3-25-17(24)18(7-5-8-18)22-16(23)19(9-12-20-13-10-19)26-15-6-4-11-21-14(15)2/h4,6,11,20H,3,5,7-10,12-13H2,1-2H3,(H,22,23)
• InChIKey: TVPPFTQFNLEWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-amido}cyclobutane-1-carboxylate
• IUPAC Traditional name: ethyl 1-{4-[(2-methylpyridin-3-yl)oxy]piperidine-4-amido}cyclobutane-1-carboxylate
• Synonyms: ethyl 1-[({4-[(2-methylpyridin-3-yl)oxy]piperidin-4-yl}carbonyl)amino]cyclobutanecarboxylate

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.808326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9197295
• LogD (pH = 7.4): -1.5681727
• Log P: 0.61486006
• Molar Refractivity: 95.4098 cm^3
• Polarizability: 37.885967 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 89.55 Å^2
• Rotatable Bonds: 7
• H Acceptors: 6
• H Donor: 2
• Log P: 1.47
• LOG S: -3.09