N-{[1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide

• ChemBase ID: 401406
• Molecular Formular: C17H26N2O4
• Molecular Mass: 322.39934
• Monoisotopic Mass: 322.18925732
• SMILES: c1(C(=O)NCC2CN(C(CO)CO)CCC2)c(ccc(c1)C)O
• Canonical SMILES: OCC(N1CCCC(C1)CNC(=O)c1cc(C)ccc1O)CO
• InChI: InChI=1S/C17H26N2O4/c1-12-4-5-16(22)15(7-12)17(23)18-8-13-3-2-6-19(9-13)14(10-20)11-21/h4-5,7,13-14,20-22H,2-3,6,8-11H2,1H3,(H,18,23)
• InChIKey: HQNBMJNVBPHIFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide
• IUPAC Traditional name: N-{[1-(1,3-dihydroxypropan-2-yl)piperidin-3-yl]methyl}-2-hydroxy-5-methylbenzamide
• Synonyms: 2-hydroxy-N-({1-[2-hydroxy-1-(hydroxymethyl)ethyl]piperidin-3-yl}methyl)-5-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.261021
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.8084991
• LogD (pH = 7.4): -0.09679742
• Log P: 0.42109245
• Molar Refractivity: 89.4803 cm^3
• Polarizability: 34.162365 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.39
• LOG S: -3.01
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6