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

• ChemBase ID: 726782
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: C(=O)(NC(Cn1cncc1)CC)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CCC(NC(=O)c1cccc(c1)CC1CCNCC1)Cn1cncc1
• InChI: InChI=1S/C20H28N4O/c1-2-19(14-24-11-10-22-15-24)23-20(25)18-5-3-4-17(13-18)12-16-6-8-21-9-7-16/h3-5,10-11,13,15-16,19,21H,2,6-9,12,14H2,1H3,(H,23,25)
• InChIKey: LACRHGOJRFWMPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-3-(piperidin-4-ylmethyl)benzamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-3-(piperidin-4-ylmethyl)benzamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-3-(4-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.122097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.319811
• LogD (pH = 7.4): -0.3985317
• Log P: 2.4432201
• Molar Refractivity: 100.9384 cm^3
• Polarizability: 38.70512 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -3.67
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 7