2,4-dimethyl-N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide

• ChemBase ID: 334389
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: c1(n(ccn1)C)CN(C1CCN(c2ccc(NC(=O)c3c(cc(cc3)C)C)cc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1ccc(cc1C)C)Cc1nccn1C
• InChI: InChI=1S/C26H33N5O/c1-19-5-10-24(20(2)17-19)26(32)28-21-6-8-23(9-7-21)31-14-11-22(12-15-31)30(4)18-25-27-13-16-29(25)3/h5-10,13,16-17,22H,11-12,14-15,18H2,1-4H3,(H,28,32)
• InChIKey: GAMVKKOAVHQPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• IUPAC Traditional name: 2,4-dimethyl-N-[4-(4-{methyl[(1-methylimidazol-2-yl)methyl]amino}piperidin-1-yl)phenyl]benzamide
• Synonyms: 2,4-dimethyl-N-[4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-1-piperidinyl)phenyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.943506
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1070452
• LogD (pH = 7.4): 3.693924
• Log P: 4.129669
• Molar Refractivity: 133.3447 cm^3
• Polarizability: 49.471813 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.16
• LOG S: -5.93
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6