N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase ID: 342560
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)c1ccc(CN2CCCCC2)cc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc(cc1)CN1CCCCC1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-20-14-18-6-2-3-7-19(18)21(20)23-22(26)17-10-8-16(9-11-17)15-24-12-4-1-5-13-24/h2-3,6-11,20-21,25H,1,4-5,12-15H2,(H,23,26)/t20-,21+/m0/s1
• InChIKey: VJSWXPMLTUXHLY-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(piperidin-1-ylmethyl)benzamide
• Synonyms: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(1-piperidinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.299322
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.14038962
• LogD (pH = 7.4): 1.4768817
• Log P: 3.0331187
• Molar Refractivity: 104.2727 cm^3
• Polarizability: 40.013054 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.83
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4