N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

• ChemBase ID: 487558
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: C(=O)(C1(Oc2c(nccc2)C)CCNCC1)N[C@@H]1[C@H](COC1)OCC
• Canonical SMILES: CCO[C@H]1COC[C@@H]1NC(=O)C1(CCNCC1)Oc1cccnc1C
• InChI: InChI=1S/C18H27N3O4/c1-3-24-16-12-23-11-14(16)21-17(22)18(6-9-19-10-7-18)25-15-5-4-8-20-13(15)2/h4-5,8,14,16,19H,3,6-7,9-12H2,1-2H3,(H,21,22)/t14-,16-/m0/s1
• InChIKey: FVTKWFFVWNEERT-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• IUPAC Traditional name: N-[(3S,4R)-4-ethoxyoxolan-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide
• Synonyms: N-[(3S*,4R*)-4-ethoxytetrahydrofuran-3-yl]-4-[(2-methylpyridin-3-yl)oxy]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4838295
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.827866
• LogD (pH = 7.4): -2.4765236
• Log P: -0.29323947
• Molar Refractivity: 92.1625 cm^3
• Polarizability: 36.664303 Å^3
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.08
• LOG S: -2.67
• Polar Surface Area: 81.71 Å^2
• Rotatable Bonds: 6