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

• ChemBase ID: 817923
• Molecular Formular: C19H21ClN4O2
• Molecular Mass: 372.84864
• Monoisotopic Mass: 372.13530361
• SMILES: C(=O)(N1C(c2ncccc2)CCCC1)Nc1cc(C(=O)NC)ccc1Cl
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)N1CCCCC1c1ccccn1)Cl
• InChI: InChI=1S/C19H21ClN4O2/c1-21-18(25)13-8-9-14(20)16(12-13)23-19(26)24-11-5-3-7-17(24)15-6-2-4-10-22-15/h2,4,6,8-10,12,17H,3,5,7,11H2,1H3,(H,21,25)(H,23,26)
• InChIKey: OUAVNXHCYNQWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.865462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6394875
• LogD (pH = 7.4): 2.6535225
• Log P: 2.6537187
• Molar Refractivity: 101.9918 cm^3
• Polarizability: 38.2574 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.65
• LOG S: -2.03
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 3