N-ethyl-2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase ID: 611953
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)COc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O3/c1-3-22-21(25)17-10-11-23-20(13-17)24-12-4-5-16(14-24)15-27-19-8-6-18(26-2)7-9-19/h6-11,13,16H,3-5,12,14-15H2,1-2H3,(H,22,25)
• InChIKey: HBLDQTUWLWXTBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC Traditional name: N-ethyl-2-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• Synonyms: N-ethyl-2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318389
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8247128
• LogD (pH = 7.4): 2.885066
• Log P: 2.8858964
• Molar Refractivity: 106.5335 cm^3
• Polarizability: 40.195896 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -2.81
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7