N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide

• ChemBase ID: 610308
• Molecular Formular: C27H32N2O2
• Molecular Mass: 416.55518
• Monoisotopic Mass: 416.24637827
• SMILES: C(=O)(N(C1CN(C2Cc3c(C2)cccc3)CCC1)C)c1ccc(C#CC(O)(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C#CC(O)(C)C)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H32N2O2/c1-27(2,31)15-14-20-10-12-21(13-11-20)26(30)28(3)24-9-6-16-29(19-24)25-17-22-7-4-5-8-23(22)18-25/h4-5,7-8,10-13,24-25,31H,6,9,16-19H2,1-3H3
• InChIKey: GIHZRZVDUBPPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-4-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-methylbenzamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-4-(3-hydroxy-3-methyl-1-butyn-1-yl)-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.709632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1872888
• LogD (pH = 7.4): 2.8641207
• Log P: 4.271883
• Molar Refractivity: 124.0123 cm^3
• Polarizability: 47.973797 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -6.61
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5