3-(3-hydroxy-3-methylbutyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}benzamide

• ChemBase ID: 680394
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N1(C2(CNC(=O)c3cc(CCC(O)(C)C)ccc3)CCCC2)CCCCC1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCC1(CCCC1)N1CCCCC1
• InChI: InChI=1S/C23H36N2O2/c1-22(2,27)14-11-19-9-8-10-20(17-19)21(26)24-18-23(12-4-5-13-23)25-15-6-3-7-16-25/h8-10,17,27H,3-7,11-16,18H2,1-2H3,(H,24,26)
• InChIKey: GGJLYKVRYLFRMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(piperidin-1-yl)cyclopentyl]methyl}benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-{[1-(1-piperidinyl)cyclopentyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.871548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5432758
• LogD (pH = 7.4): 1.9909022
• Log P: 3.8580751
• Molar Refractivity: 111.7259 cm^3
• Polarizability: 43.241096 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.57
• LOG S: -4.96
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 7