N-[3-(3-methylbenzamido)phenyl]-6-oxo-1-propylpiperidine-3-carboxamide

• ChemBase ID: 500354
• Molecular Formular: C23H27N3O3
• Molecular Mass: 393.47878
• Monoisotopic Mass: 393.20524174
• SMILES: N1(C(=O)CCC(C(=O)Nc2cc(NC(=O)c3cc(ccc3)C)ccc2)C1)CCC
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)Nc1cccc(c1)NC(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H27N3O3/c1-3-12-26-15-18(10-11-21(26)27)23(29)25-20-9-5-8-19(14-20)24-22(28)17-7-4-6-16(2)13-17/h4-9,13-14,18H,3,10-12,15H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: YPDHTYKRBJOOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-methylbenzamido)phenyl]-6-oxo-1-propylpiperidine-3-carboxamide
• IUPAC Traditional name: N-[3-(3-methylbenzamido)phenyl]-6-oxo-1-propylpiperidine-3-carboxamide
• Synonyms: N-{3-[(3-methylbenzoyl)amino]phenyl}-6-oxo-1-propylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.520829
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3862257
• LogD (pH = 7.4): 3.3862255
• Log P: 3.386226
• Molar Refractivity: 115.9661 cm^3
• Polarizability: 42.95025 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.69
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6