3-{[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 606470
• Molecular Formular: C24H34N4O3
• Molecular Mass: 426.55176
• Monoisotopic Mass: 426.26309097
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N(CC1CCN(CCc2c(C)cccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N(C1CCCC1)CC1CCN(CC1)CCc1ccccc1C)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C24H34N4O3/c1-19-6-2-3-7-21(19)12-15-26-13-10-20(11-14-26)16-28(22-8-4-5-9-22)23(29)17-27-18-24(30)31-25-27/h2-3,6-7,18,20,22H,4-5,8-17H2,1H3
• InChIKey: XBSXKASYEVORID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-{[cyclopentyl({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-{2-[cyclopentyl({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)amino]-2-oxoethyl}-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.751868
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.17284003
• LogD (pH = 7.4): 0.16818066
• Log P: 0.17289893
• Molar Refractivity: 152.3877 cm^3
• Polarizability: 46.220726 Å^3
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.48
• LOG S: -5.29
• Polar Surface Area: 76.52 Å^2
• Rotatable Bonds: 9