4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate

• ChemBase ID: 841423
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: [n+]1([O-])ccc(C(=O)NC2CN(CCCc3ccccc3)CCC2)cc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c24-20(18-10-14-23(25)15-11-18)21-19-9-5-13-22(16-19)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,10-11,14-15,19H,4-5,8-9,12-13,16H2,(H,21,24)
• InChIKey: PZQSWDQGQPDQBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{[1-(3-phenylpropyl)piperidin-3-yl]carbamoyl}pyridin-1-ium-1-olate
• Synonyms: N-[1-(3-phenylpropyl)-3-piperidinyl]isonicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.305861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3041661
• LogD (pH = 7.4): 0.45758703
• Log P: 1.5116448
• Molar Refractivity: 100.3874 cm^3
• Polarizability: 37.769844 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.08
• LOG S: -3.95
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 6