1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-3-ol

• ChemBase ID: 689127
• Molecular Formular: C22H34N2O3
• Molecular Mass: 374.51696
• Monoisotopic Mass: 374.25694296
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H34N2O3/c1-22(2,27)11-8-17-5-3-6-18(15-17)21(26)23-13-9-19(10-14-23)24-12-4-7-20(25)16-24/h3,5-6,15,19-20,25,27H,4,7-14,16H2,1-2H3
• InChIKey: GDCHQAPMSQCUNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-3-ol
• IUPAC Traditional name: 1-{1-[3-(3-hydroxy-3-methylbutyl)benzoyl]piperidin-4-yl}piperidin-3-ol
• Synonyms: 1'-[3-(3-hydroxy-3-methylbutyl)benzoyl]-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.766427
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5356404
• LogD (pH = 7.4): -0.022236815
• Log P: 1.7365386
• Molar Refractivity: 109.1133 cm^3
• Polarizability: 42.01218 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.73
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5