N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 388873
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c(ccc(c1)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)N1CCC(CC1)OCc1cccnc1)Cl
• InChI: InChI=1S/C19H22ClN3O2/c1-14-4-5-17(20)18(11-14)22-19(24)23-9-6-16(7-10-23)25-13-15-3-2-8-21-12-15/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H,22,24)
• InChIKey: SVUCBHCVYXHVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(2-chloro-5-methylphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.070518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8500664
• LogD (pH = 7.4): 2.9093814
• Log P: 2.9102156
• Molar Refractivity: 100.1683 cm^3
• Polarizability: 37.85396 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -2.75
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4