N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide

• ChemBase ID: 369135
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C(=O)(N1CC(OCCC)CCC1)Nc1cnc(Oc2cc(OC)ccc2)cc1
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(nc1)Oc1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O4/c1-3-12-27-19-8-5-11-24(15-19)21(25)23-16-9-10-20(22-14-16)28-18-7-4-6-17(13-18)26-2/h4,6-7,9-10,13-14,19H,3,5,8,11-12,15H2,1-2H3,(H,23,25)
• InChIKey: GLRFJOVQHUNRON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide
• IUPAC Traditional name: N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide
• Synonyms: N-[6-(3-methoxyphenoxy)pyridin-3-yl]-3-propoxypiperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.333126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3420694
• LogD (pH = 7.4): 3.3420782
• Log P: 3.3420832
• Molar Refractivity: 107.779 cm^3
• Polarizability: 41.15852 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.36
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7