N-(3-chlorophenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

• ChemBase ID: 460718
• Molecular Formular: C18H20ClN3O2
• Molecular Mass: 345.8233
• Monoisotopic Mass: 345.12440458
• SMILES: C(=O)(N1CC(OCc2ncccc2)CCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H20ClN3O2/c19-14-5-3-7-15(11-14)21-18(23)22-10-4-8-17(12-22)24-13-16-6-1-2-9-20-16/h1-3,5-7,9,11,17H,4,8,10,12-13H2,(H,21,23)
• InChIKey: ZZQCEOWYDYJCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide
• Synonyms: N-(3-chlorophenyl)-3-(pyridin-2-ylmethoxy)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082671
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9275296
• LogD (pH = 7.4): 2.9355648
• Log P: 2.9356692
• Molar Refractivity: 94.3841 cm^3
• Polarizability: 36.083977 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: 2.6
• LOG S: -2.64
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 4