ethyl 4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazine-1-carboxylate

• ChemBase ID: 855176
• Molecular Formular: C22H31N3O4
• Molecular Mass: 401.49924
• Monoisotopic Mass: 401.23145649
• SMILES: C(=O)(C1CN(C(=O)CC1)CCCc1ccccc1)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-2-29-22(28)24-15-13-23(14-16-24)21(27)19-10-11-20(26)25(17-19)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3
• InChIKey: DEWPEWILZYCNGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[6-oxo-1-(3-phenylpropyl)piperidine-3-carbonyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-{[6-oxo-1-(3-phenylpropyl)-3-piperidinyl]carbonyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6155125
• LogD (pH = 7.4): 1.615513
• Log P: 1.615513
• Molar Refractivity: 110.1192 cm^3
• Polarizability: 42.674637 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.0
• LOG S: -3.48
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 5