3-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 524532
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)C[n+]1noc(c1)[O-])C
• InChI: InChI=1S/C20H28N4O4/c1-22(19(25)14-24-15-20(26)28-21-24)12-16-6-5-10-23(13-16)11-9-17-7-3-4-8-18(17)27-2/h3-4,7-8,15-16H,5-6,9-14H2,1-2H3
• InChIKey: WCXKLKLOMLWNAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)(methyl)amino]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.7494543
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.8114693
• LogD (pH = 7.4): -1.8216022
• Log P: -1.8113391
• Molar Refractivity: 137.2977 cm^3
• Polarizability: 40.36857 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.29
• LOG S: -4.0
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 8