N-cyclopropyl-3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 385281
• Molecular Formular: C23H32N2O2
• Molecular Mass: 368.51238
• Monoisotopic Mass: 368.24637827
• SMILES: C(#Cc1ccc(CN2CCC(CCC(=O)NC3CC3)CC2)cc1)C(O)(C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C23H32N2O2/c1-23(2,27)14-11-18-3-5-20(6-4-18)17-25-15-12-19(13-16-25)7-10-22(26)24-21-8-9-21/h3-6,19,21,27H,7-10,12-13,15-17H2,1-2H3,(H,24,26)
• InChIKey: ALXWAYBGZYMVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-3-(1-{[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-cyclopropyl-3-{1-[4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.71288
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.34422588
• LogD (pH = 7.4): 1.1960936
• Log P: 2.9068673
• Molar Refractivity: 107.5936 cm^3
• Polarizability: 42.42626 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -5.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 8