2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase ID: 724803
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCCN(C1)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C22H28N2O3/c1-17-10-11-19(21(26)27)20(23-17)24-14-6-13-22(15-24,16-25)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10-11,25H,5-6,9,12-16H2,1H3,(H,26,27)
• InChIKey: ZGQHTMPFILZHDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
• Synonyms: 2-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-6-methylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6559854
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9006304
• LogD (pH = 7.4): 1.5152273
• Log P: 1.9070169
• Molar Refractivity: 107.1753 cm^3
• Polarizability: 40.643322 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.43
• LOG S: -4.82
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 7