N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-(methylamino)benzamide

• ChemBase ID: 586910
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(C(=O)NCC2CCN(Cc3nc[nH]c3)CC2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(CC1)Cc1c[nH]cn1
• InChI: InChI=1S/C18H25N5O/c1-19-17-5-3-2-4-16(17)18(24)21-10-14-6-8-23(9-7-14)12-15-11-20-13-22-15/h2-5,11,13-14,19H,6-10,12H2,1H3,(H,20,22)(H,21,24)
• InChIKey: KCNDGMHOAGJMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-(methylamino)benzamide
• IUPAC Traditional name: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-(methylamino)benzamide
• Synonyms: N-{[1-(1H-imidazol-4-ylmethyl)piperidin-4-yl]methyl}-2-(methylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.907152
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.63587075
• LogD (pH = 7.4): 0.9017382
• Log P: 1.3452221
• Molar Refractivity: 97.5412 cm^3
• Polarizability: 36.23666 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.28
• LOG S: -2.68
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 6