N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-ethynylbenzamide

• ChemBase ID: 466399
• Molecular Formular: C23H24N2O
• Molecular Mass: 344.44946
• Monoisotopic Mass: 344.1888634
• SMILES: N1(C2Cc3c(C2)cccc3)CC(NC(=O)c2cc(C#C)ccc2)CCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)NC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H24N2O/c1-2-17-7-5-10-20(13-17)23(26)24-21-11-6-12-25(16-21)22-14-18-8-3-4-9-19(18)15-22/h1,3-5,7-10,13,21-22H,6,11-12,14-16H2,(H,24,26)
• InChIKey: XRIDVVKSEDGVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-ethynylbenzamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-3-ethynylbenzamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-3-ethynylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.83486
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8456218
• LogD (pH = 7.4): 2.5780673
• Log P: 3.7953963
• Molar Refractivity: 102.7831 cm^3
• Polarizability: 39.998413 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.87
• LOG S: -5.24
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4