N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 401548
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1cn(nc1C)C
• InChI: InChI=1S/C23H34N6O/c1-18-21(16-27(2)26-18)14-25-23(30)20-4-3-11-29(17-20)22-7-12-28(13-8-22)15-19-5-9-24-10-6-19/h5-6,9-10,16,20,22H,3-4,7-8,11-15,17H2,1-2H3,(H,25,30)
• InChIKey: VFLPEVCBKOXRLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.551775
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.016697
• LogD (pH = 7.4): -2.0584602
• Log P: 0.6532312
• Molar Refractivity: 130.9492 cm^3
• Polarizability: 46.09174 Å^3
• Polar Surface Area: 66.29 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: 0.33
• LOG S: -2.48
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 6