N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide

• ChemBase ID: 653810
• Molecular Formular: C19H21ClN4O3
• Molecular Mass: 388.84804
• Monoisotopic Mass: 388.13021823
• SMILES: C(=O)(N1CCC(CC1)(c1cnccc1)O)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCC(CC1)(O)c1cccnc1)Cl
• InChI: InChI=1S/C19H21ClN4O3/c1-21-17(25)13-4-5-15(20)16(11-13)23-18(26)24-9-6-19(27,7-10-24)14-3-2-8-22-12-14/h2-5,8,11-12,27H,6-7,9-10H2,1H3,(H,21,25)(H,23,26)
• InChIKey: NYJMZIMIHSNXEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-hydroxy-4-(pyridin-3-yl)piperidine-1-carboxamide
• Synonyms: N-{2-chloro-5-[(methylamino)carbonyl]phenyl}-4-hydroxy-4-pyridin-3-ylpiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.905167
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6972721
• LogD (pH = 7.4): 0.7509985
• Log P: 0.7517528
• Molar Refractivity: 104.2406 cm^3
• Polarizability: 38.907314 Å^3
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.42
• LOG S: -2.39
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 3