ethyl 2-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]acetate

• ChemBase ID: 777499
• Molecular Formular: C20H29N3O5
• Molecular Mass: 391.46136
• Monoisotopic Mass: 391.21072104
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)OC
• InChI: InChI=1S/C20H29N3O5/c1-3-28-19(25)14-21-20(26)23-11-9-15(10-12-23)7-8-18(24)22-16-5-4-6-17(13-16)27-2/h4-6,13,15H,3,7-12,14H2,1-2H3,(H,21,26)(H,22,24)
• InChIKey: HWKMJWFJGGVWTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carbonyl)amino]acetate
• IUPAC Traditional name: ethyl 2-(4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carbonylamino)acetate
• Synonyms: ethyl N-[(4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinyl)carbonyl]glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.740095
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.270791
• LogD (pH = 7.4): 1.2707909
• Log P: 1.270791
• Molar Refractivity: 105.7335 cm^3
• Polarizability: 40.41576 Å^3
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.61
• LOG S: -5.43
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6