4-[4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol

• ChemBase ID: 342095
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: C(#Cc1ccc(CN2CC(Nc3cc4c(OCO4)cc3)CCC2)cc1)C(O)(C)C
• Canonical SMILES: CC(C#Cc1ccc(cc1)CN1CCCC(C1)Nc1ccc2c(c1)OCO2)(O)C
• InChI: InChI=1S/C24H28N2O3/c1-24(2,27)12-11-18-5-7-19(8-6-18)15-26-13-3-4-21(16-26)25-20-9-10-22-23(14-20)29-17-28-22/h5-10,14,21,25,27H,3-4,13,15-17H2,1-2H3
• InChIKey: IKGWIEDYKGFZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-({3-[(2H-1,3-benzodioxol-5-yl)amino]piperidin-1-yl}methyl)phenyl]-2-methylbut-3-yn-2-ol
• IUPAC Traditional name: 4-(4-{[3-(2H-1,3-benzodioxol-5-ylamino)piperidin-1-yl]methyl}phenyl)-2-methylbut-3-yn-2-ol
• Synonyms: 4-(4-{[3-(1,3-benzodioxol-5-ylamino)-1-piperidinyl]methyl}phenyl)-2-methyl-3-butyn-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.715977
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7137266
• LogD (pH = 7.4): 2.4407635
• Log P: 3.6815856
• Molar Refractivity: 113.3664 cm^3
• Polarizability: 44.09041 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.39
• LOG S: -4.99
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 6