3-[4-(ethoxycarbonyl)-4-(3-phenylpropyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate

• ChemBase ID: 602490
• Molecular Formular: C23H28N2O4
• Molecular Mass: 396.47942
• Monoisotopic Mass: 396.20490739
• SMILES: C(=O)(c1c[n+]([O-])ccc1)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1ccc[n+](c1)[O-]
• InChI: InChI=1S/C23H28N2O4/c1-2-29-22(27)23(12-6-10-19-8-4-3-5-9-19)13-16-24(17-14-23)21(26)20-11-7-15-25(28)18-20/h3-5,7-9,11,15,18H,2,6,10,12-14,16-17H2,1H3
• InChIKey: YUPDEXXKPRWOJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(ethoxycarbonyl)-4-(3-phenylpropyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• IUPAC Traditional name: 3-[4-(ethoxycarbonyl)-4-(3-phenylpropyl)piperidine-1-carbonyl]pyridin-1-ium-1-olate
• Synonyms: ethyl 1-[(1-oxido-3-pyridinyl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.392743
• LogD (pH = 7.4): 2.3927457
• Log P: 2.3927457
• Molar Refractivity: 112.3838 cm^3
• Polarizability: 42.542934 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: -5.76
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 6