N-benzyl-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide

• ChemBase ID: 364335
• Molecular Formular: C23H29N3O3
• Molecular Mass: 395.49466
• Monoisotopic Mass: 395.2208918
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)NCc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H29N3O3/c1-29-21-9-5-8-20(16-21)25-22(27)11-10-18-12-14-26(15-13-18)23(28)24-17-19-6-3-2-4-7-19/h2-9,16,18H,10-15,17H2,1H3,(H,24,28)(H,25,27)
• InChIKey: DHXNGNGSTLEJJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}piperidine-1-carboxamide
• Synonyms: N-benzyl-4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767877
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0145788
• LogD (pH = 7.4): 3.0145788
• Log P: 3.0145788
• Molar Refractivity: 114.7438 cm^3
• Polarizability: 43.66494 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.53
• LOG S: -5.83
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6