4-(2,6-dihydroxybenzamido)-N-phenylpiperidine-1-carboxamide

• ChemBase ID: 567415
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: C(=O)(c1c(O)cccc1O)NC1CCN(C(=O)Nc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)c1c(O)cccc1O)Nc1ccccc1
• InChI: InChI=1S/C19H21N3O4/c23-15-7-4-8-16(24)17(15)18(25)20-14-9-11-22(12-10-14)19(26)21-13-5-2-1-3-6-13/h1-8,14,23-24H,9-12H2,(H,20,25)(H,21,26)
• InChIKey: MUWOKXQUYLBTJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-dihydroxybenzamido)-N-phenylpiperidine-1-carboxamide
• IUPAC Traditional name: 4-(2,6-dihydroxybenzamido)-N-phenylpiperidine-1-carboxamide
• Synonyms: 4-[(2,6-dihydroxybenzoyl)amino]-N-phenylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.039215
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 2.900587
• LogD (pH = 7.4): 2.8119366
• Log P: 2.901831
• Molar Refractivity: 98.849 cm^3
• Polarizability: 36.65043 Å^3
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.74
• LOG S: -3.55
• Polar Surface Area: 101.9 Å^2
• Rotatable Bonds: 3