3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 649825
• Molecular Formular: C20H23ClN2O3
• Molecular Mass: 374.86122
• Monoisotopic Mass: 374.13972029
• SMILES: n1c(C(=O)O)c(ccc1N1CCC(CC1)C(CCc1ccccc1)O)Cl
• Canonical SMILES: OC(C1CCN(CC1)c1ccc(c(n1)C(=O)O)Cl)CCc1ccccc1
• InChI: InChI=1S/C20H23ClN2O3/c21-16-7-9-18(22-19(16)20(25)26)23-12-10-15(11-13-23)17(24)8-6-14-4-2-1-3-5-14/h1-5,7,9,15,17,24H,6,8,10-13H2,(H,25,26)
• InChIKey: SSVQLVJIXFRXAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 3-chloro-6-[4-(1-hydroxy-3-phenylpropyl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2075456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.732599
• LogD (pH = 7.4): 1.2620616
• Log P: 3.135043
• Molar Refractivity: 102.5133 cm^3
• Polarizability: 38.954475 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.98
• LOG S: -4.48
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 6