N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 508056
• Molecular Formular: C23H31N3O3
• Molecular Mass: 397.51054
• Monoisotopic Mass: 397.23654187
• SMILES: c1(C(=O)N(CC2CCN(CCc3c(OC)cccc3)CC2)C)cc(=O)[nH]c(c1)C
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C23H31N3O3/c1-17-14-20(15-22(27)24-17)23(28)25(2)16-18-8-11-26(12-9-18)13-10-19-6-4-5-7-21(19)29-3/h4-7,14-15,18H,8-13,16H2,1-3H3,(H,24,27)
• InChIKey: UAZKEOOLGHSZIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,2-dimethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N,6-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.970121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4744358
• LogD (pH = 7.4): 0.1865812
• Log P: 1.637268
• Molar Refractivity: 117.5791 cm^3
• Polarizability: 44.23721 Å^3
• Polar Surface Area: 61.88 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: 1.65
• LOG S: -3.51
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7