4-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}pyridin-1-ium-1-olate

• ChemBase ID: 767017
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: N(C(=O)c1cc[n+]([O-])cc1)(CC1CN(C2CCCCC2)CCC1)Cc1cnccc1
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N(Cc1cccnc1)CC1CCCN(C1)C1CCCCC1
• InChI: InChI=1S/C24H32N4O2/c29-24(22-10-14-28(30)15-11-22)27(17-20-6-4-12-25-16-20)19-21-7-5-13-26(18-21)23-8-2-1-3-9-23/h4,6,10-12,14-16,21,23H,1-3,5,7-9,13,17-19H2
• InChIKey: OAVRBYLSNJTOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 4-{[(1-cyclohexylpiperidin-3-yl)methyl](pyridin-3-ylmethyl)carbamoyl}pyridin-1-ium-1-olate
• Synonyms: N-[(1-cyclohexyl-3-piperidinyl)methyl]-N-(3-pyridinylmethyl)isonicotinamide 1-oxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8972731
• LogD (pH = 7.4): -0.9314889
• Log P: 1.6284437
• Molar Refractivity: 119.7254 cm^3
• Polarizability: 45.42331 Å^3
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.64
• LOG S: -3.87
• Polar Surface Area: 63.38 Å^2
• Rotatable Bonds: 6