N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide

• ChemBase ID: 456482
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: C(=O)(N(Cc1nc(c[nH]1)C)C)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1cccc(c1)C1CCCNC1)C
• InChI: InChI=1S/C18H24N4O/c1-13-10-20-17(21-13)12-22(2)18(23)15-6-3-5-14(9-15)16-7-4-8-19-11-16/h3,5-6,9-10,16,19H,4,7-8,11-12H2,1-2H3,(H,20,21)
• InChIKey: NUKTWWWFNMEAFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-(piperidin-3-yl)benzamide
• Synonyms: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-3-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.999328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.579393
• LogD (pH = 7.4): -1.2269696
• Log P: 1.2647966
• Molar Refractivity: 91.7597 cm^3
• Polarizability: 34.939865 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -2.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4