1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 484893
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: c1(c(nc[nH]1)C)CN1CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1[nH]cnc1C)NCc1cccnc1
• InChI: InChI=1S/C22H32N6O/c1-17-21(26-16-25-17)15-27-10-6-20(7-11-27)28-9-3-5-19(14-28)22(29)24-13-18-4-2-8-23-12-18/h2,4,8,12,16,19-20H,3,5-7,9-11,13-15H2,1H3,(H,24,29)(H,25,26)
• InChIKey: GZSMAIWHUFZJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(4-methyl-1H-imidazol-5-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-{1-[(5-methyl-3H-imidazol-4-yl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• Synonyms: 1'-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6398754
• LogD (pH = 7.4): -2.7482874
• Log P: 0.026902227
• Molar Refractivity: 114.8781 cm^3
• Polarizability: 44.34228 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.0
• LOG S: -2.1
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 6