1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 716836
• Molecular Formular: C23H32N6O
• Molecular Mass: 408.53978
• Monoisotopic Mass: 408.26375967
• SMILES: c1(N2CCC(N3CC(C(=O)NCc4cnccc4)CCC3)CC2)nc(cc(n1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nc(C)cc(n1)C)NCc1cccnc1
• InChI: InChI=1S/C23H32N6O/c1-17-13-18(2)27-23(26-17)28-11-7-21(8-12-28)29-10-4-6-20(16-29)22(30)25-15-19-5-3-9-24-14-19/h3,5,9,13-14,20-21H,4,6-8,10-12,15-16H2,1-2H3,(H,25,30)
• InChIKey: WPZKUTQYKYRMNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-(4,6-dimethylpyrimidin-2-yl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.171369
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2318354
• LogD (pH = 7.4): -0.74673986
• Log P: 1.278664
• Molar Refractivity: 119.1335 cm^3
• Polarizability: 45.274128 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -2.71
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 5