ethyl 3-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]propanoate

• ChemBase ID: 831162
• Molecular Formular: C22H33N3O4
• Molecular Mass: 403.51512
• Monoisotopic Mass: 403.24710655
• SMILES: C(=O)(N1CCC(CCC(=O)N(Cc2ccccc2)C)CC1)NCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCNC(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H33N3O4/c1-3-29-21(27)11-14-23-22(28)25-15-12-18(13-16-25)9-10-20(26)24(2)17-19-7-5-4-6-8-19/h4-8,18H,3,9-17H2,1-2H3,(H,23,28)
• InChIKey: WDJSWLBVNLMXEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]propanoate
• IUPAC Traditional name: ethyl 3-(4-{2-[benzyl(methyl)carbamoyl]ethyl}piperidine-1-carbonylamino)propanoate
• Synonyms: ethyl N-[(4-{3-[benzyl(methyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.082062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5960555
• LogD (pH = 7.4): 1.5960559
• Log P: 1.5960559
• Molar Refractivity: 111.9206 cm^3
• Polarizability: 43.394474 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -5.68
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8