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

• ChemBase ID: 364201
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-3-22-21(25)18-10-11-23-20(13-18)24-12-6-8-17(14-24)15-26-19-9-5-4-7-16(19)2/h4-5,7,9-11,13,17H,3,6,8,12,14-15H2,1-2H3,(H,22,25)
• InChIKey: YUBIXUKNQCNDMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.318389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4958055
• LogD (pH = 7.4): 3.5561585
• Log P: 3.5569892
• Molar Refractivity: 105.1115 cm^3
• Polarizability: 39.44162 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.57
• LOG S: -3.12
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6