1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 560771
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)ncc(cn1)CC
• Canonical SMILES: CCc1cnc(nc1)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C23H32N6O/c1-2-18-14-26-23(27-15-18)28-11-7-21(8-12-28)29-10-4-6-20(17-29)22(30)25-16-19-5-3-9-24-13-19/h3,5,9,13-15,20-21H,2,4,6-8,10-12,16-17H2,1H3,(H,25,30)
• InChIKey: DYZVPRMXXCBQSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(5-ethylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1756115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4586453
• LogD (pH = 7.4): -0.055904623
• Log P: 1.9739138
• Molar Refractivity: 119.5927 cm^3
• Polarizability: 45.352337 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -2.78
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 6