N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 607776
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H32N4O2/c1-24-22-16-20(8-12-25-22)23(28)26(2)17-18-9-13-27(14-10-18)15-11-19-6-4-5-7-21(19)29-3/h4-8,12,16,18H,9-11,13-15,17H2,1-3H3,(H,24,25)
• InChIKey: BVRKHQYWIDPDGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.73856163
• LogD (pH = 7.4): 1.0116702
• Log P: 2.4636714
• Molar Refractivity: 119.3801 cm^3
• Polarizability: 44.651913 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.31
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8