N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide

• ChemBase ID: 503305
• Molecular Formular: C24H34N2O2
• Molecular Mass: 382.53896
• Monoisotopic Mass: 382.26202834
• SMILES: C(=O)(NC1CN(CC2CCCCC2)CCC1)c1cc(C#CC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NC1CCCN(C1)CC1CCCCC1
• InChI: InChI=1S/C24H34N2O2/c1-24(2,28)14-13-19-10-6-11-21(16-19)23(27)25-22-12-7-15-26(18-22)17-20-8-4-3-5-9-20/h6,10-11,16,20,22,28H,3-5,7-9,12,15,17-18H2,1-2H3,(H,25,27)
• InChIKey: YDIBGUYDVCSQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• IUPAC Traditional name: N-[1-(cyclohexylmethyl)piperidin-3-yl]-3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
• Synonyms: N-[1-(cyclohexylmethyl)-3-piperidinyl]-3-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679951
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7785684
• LogD (pH = 7.4): 2.293385
• Log P: 4.0497003
• Molar Refractivity: 112.5132 cm^3
• Polarizability: 44.0521 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.88
• LOG S: -6.09
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 6