3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]pyridin-1-ium-1-olate

• ChemBase ID: 538018
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N(CC1CCN(CCc2c(C)cccc2)CC1)CC
• Canonical SMILES: CCN(C(=O)c1ccc[n+](c1)[O-])CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-3-25(23(27)22-9-6-13-26(28)18-22)17-20-10-14-24(15-11-20)16-12-21-8-5-4-7-19(21)2/h4-9,13,18,20H,3,10-12,14-17H2,1-2H3
• InChIKey: JWQKZIKTPQAXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[ethyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]pyridin-1-ium-1-olate
• Synonyms: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1554965
• LogD (pH = 7.4): 0.28341323
• Log P: 2.1641793
• Molar Refractivity: 115.5117 cm^3
• Polarizability: 43.219486 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.09
• LOG S: -3.95
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 6