N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 788958
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N(CC2CN(CCc3c(C)cccc3)CCC2)C)c[nH]c(=O)cc1
• Canonical SMILES: CN(C(=O)c1ccc(=O)[nH]c1)CC1CCCN(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-17-6-3-4-8-19(17)11-13-25-12-5-7-18(16-25)15-24(2)22(27)20-9-10-21(26)23-14-20/h3-4,6,8-10,14,18H,5,7,11-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: GHTSBFCSBDFXHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.614179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2054389
• LogD (pH = 7.4): 0.16422175
• Log P: 1.9657851
• Molar Refractivity: 110.2392 cm^3
• Polarizability: 41.644733 Å^3
• Polar Surface Area: 52.65 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: -3.22
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 6