3-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}benzoic acid

• ChemBase ID: 563750
• Molecular Formular: C16H23NO3
• Molecular Mass: 277.35872
• Monoisotopic Mass: 277.1677936
• SMILES: N1(CC(C(O)(C)C)CCC1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)CN1CCCC(C1)C(O)(C)C
• InChI: InChI=1S/C16H23NO3/c1-16(2,20)14-7-4-8-17(11-14)10-12-5-3-6-13(9-12)15(18)19/h3,5-6,9,14,20H,4,7-8,10-11H2,1-2H3,(H,18,19)
• InChIKey: ITHSDWRFSXINQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}benzoic acid
• IUPAC Traditional name: 3-{[3-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl}benzoic acid
• Synonyms: 3-{[3-(1-hydroxy-1-methylethyl)piperidin-1-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5172474
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6435617
• LogD (pH = 7.4): -0.64529335
• Log P: -0.6411651
• Molar Refractivity: 79.3574 cm^3
• Polarizability: 30.63759 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -2.85
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4