ethyl 1-[(3-acetylphenyl)carbamoyl]-3-(2-phenylethyl)piperidine-3-carboxylate

• ChemBase ID: 365319
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: C1(CN(C(=O)Nc2cc(C(=O)C)ccc2)CCC1)(C(=O)OCC)CCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)CCc1ccccc1
• InChI: InChI=1S/C25H30N2O4/c1-3-31-23(29)25(15-13-20-9-5-4-6-10-20)14-8-16-27(18-25)24(30)26-22-12-7-11-21(17-22)19(2)28/h4-7,9-12,17H,3,8,13-16,18H2,1-2H3,(H,26,30)
• InChIKey: KQDVNZWBOIQQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-[(3-acetylphenyl)carbamoyl]-3-(2-phenylethyl)piperidine-3-carboxylate
• Synonyms: ethyl 1-{[(3-acetylphenyl)amino]carbonyl}-3-(2-phenylethyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116754
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.193086
• LogD (pH = 7.4): 4.193085
• Log P: 4.193086
• Molar Refractivity: 121.3375 cm^3
• Polarizability: 46.28171 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.66
• LOG S: -7.0
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6