N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 565013
• Molecular Formular: C23H34N6O
• Molecular Mass: 410.55566
• Monoisotopic Mass: 410.27940974
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: O=C(N(Cc1[nH]cc(n1)C)C)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H34N6O/c1-18-13-25-22(26-18)17-27(2)23(30)20-6-4-10-29(16-20)21-7-11-28(12-8-21)15-19-5-3-9-24-14-19/h3,5,9,13-14,20-21H,4,6-8,10-12,15-17H2,1-2H3,(H,25,26)
• InChIKey: XIKFJTYABRNAAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.99962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.725613
• LogD (pH = 7.4): -2.354007
• Log P: 0.40374362
• Molar Refractivity: 119.2243 cm^3
• Polarizability: 46.18506 Å^3
• Polar Surface Area: 68.36 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: 0.44
• LOG S: -1.27
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 6