4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide

• ChemBase ID: 581405
• Molecular Formular: C22H26N6O2
• Molecular Mass: 406.48084
• Monoisotopic Mass: 406.2117241
• SMILES: c1(nonc1C)CNC1CCN(c2ccc(C(=O)NCc3cnccc3)cc2)CC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCC(CC1)NCc1nonc1C)NCc1cccnc1
• InChI: InChI=1S/C22H26N6O2/c1-16-21(27-30-26-16)15-24-19-8-11-28(12-9-19)20-6-4-18(5-7-20)22(29)25-14-17-3-2-10-23-13-17/h2-7,10,13,19,24H,8-9,11-12,14-15H2,1H3,(H,25,29)
• InChIKey: FKQJEZJSDXLEPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• IUPAC Traditional name: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}piperidin-1-yl)-N-(pyridin-3-ylmethyl)benzamide
• Synonyms: 4-(4-{[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}-1-piperidinyl)-N-(3-pyridinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60746
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5392146
• LogD (pH = 7.4): 0.2510009
• Log P: 0.8323254
• Molar Refractivity: 116.1263 cm^3
• Polarizability: 43.15833 Å^3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.31
• LOG S: -4.38
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 7