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

• ChemBase ID: 459930
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: C(=O)(NC(Cn1cncc1)C(C)(C)C)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCCC1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C22H32N4O/c1-22(2,3)20(16-26-14-11-23-17-26)24-21(27)19-9-7-18(8-10-19)15-25-12-5-4-6-13-25/h7-11,14,17,20H,4-6,12-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: SQGOIOPFKKNJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.466663 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.997717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.277078
• LogD (pH = 7.4): 1.8042006
• Log P: 3.428323
• Molar Refractivity: 110.4708 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 2.85
• LOG S: -4.32