N-(2-chloropyridin-3-yl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide

• ChemBase ID: 466647
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: C(=O)(N1CC(COc2cc(OC)ccc2)CCC1)Nc1c(nccc1)Cl
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C19H22ClN3O3/c1-25-15-6-2-7-16(11-15)26-13-14-5-4-10-23(12-14)19(24)22-17-8-3-9-21-18(17)20/h2-3,6-9,11,14H,4-5,10,12-13H2,1H3,(H,22,24)
• InChIKey: JILBOZNYFPBUIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloropyridin-3-yl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2-chloropyridin-3-yl)-3-(3-methoxyphenoxymethyl)piperidine-1-carboxamide
• Synonyms: N-(2-chloropyridin-3-yl)-3-[(3-methoxyphenoxy)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.27407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9280038
• LogD (pH = 7.4): 2.9279544
• Log P: 2.9280095
• Molar Refractivity: 102.2669 cm^3
• Polarizability: 38.68498 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.38
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5