ethyl 4-(oxan-2-ylmethyl)-1-(phenylcarbamoyl)piperidine-4-carboxylate

• ChemBase ID: 323602
• Molecular Formular: C21H30N2O4
• Molecular Mass: 374.4739
• Monoisotopic Mass: 374.22055745
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC2OCCCC2)CC1)Nc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)Nc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C21H30N2O4/c1-2-26-19(24)21(16-18-10-6-7-15-27-18)11-13-23(14-12-21)20(25)22-17-8-4-3-5-9-17/h3-5,8-9,18H,2,6-7,10-16H2,1H3,(H,22,25)
• InChIKey: KFQAWJJFOOWHJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(oxan-2-ylmethyl)-1-(phenylcarbamoyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(oxan-2-ylmethyl)-1-(phenylcarbamoyl)piperidine-4-carboxylate
• Synonyms: ethyl 1-(anilinocarbonyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 104.8848 cm^3
• Polarizability: 40.295208 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.4244585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0177395
• LogD (pH = 7.4): 3.017739
• Log P: 3.0177395

供应商提供(Chembridge)

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.49
• LOG S: -5.15