4-{4-[({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methyl]phenyl}but-3-yn-1-ol

• ChemBase ID: 564960
• Molecular Formular: C26H32N2O
• Molecular Mass: 388.54508
• Monoisotopic Mass: 388.25146365
• SMILES: C1(N2CCCCC2)(Cc2c(C1)cccc2)CNCc1ccc(C#CCCO)cc1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CNCC1(Cc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C26H32N2O/c29-17-7-4-8-22-11-13-23(14-12-22)20-27-21-26(28-15-5-1-6-16-28)18-24-9-2-3-10-25(24)19-26/h2-3,9-14,27,29H,1,5-7,15-21H2
• InChIKey: CONLUQINKQPHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[({[2-(piperidin-1-yl)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methyl]phenyl}but-3-yn-1-ol
• IUPAC Traditional name: 4-{4-[({[2-(piperidin-1-yl)-1,3-dihydroinden-2-yl]methyl}amino)methyl]phenyl}but-3-yn-1-ol
• Synonyms: 4-{4-[({[2-(1-piperidinyl)-2,3-dihydro-1H-inden-2-yl]methyl}amino)methyl]phenyl}-3-butyn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596412
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.63409114
• LogD (pH = 7.4): 1.9880258
• Log P: 4.432319
• Molar Refractivity: 118.9069 cm^3
• Polarizability: 46.71157 Å^3
• Polar Surface Area: 35.5 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: 4.32
• LOG S: -5.0
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 8