4-[(2-methylpyridin-3-yl)oxy]-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 695382
• Molecular Formular: C17H18N2O4S
• Molecular Mass: 346.40082
• Monoisotopic Mass: 346.09872807
• SMILES: C1(C(=O)O)(Oc2c(nccc2)C)CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1cccs1)Oc1cccnc1C
• InChI: InChI=1S/C17H18N2O4S/c1-12-13(4-2-8-18-12)23-17(16(21)22)6-9-19(10-7-17)15(20)14-5-3-11-24-14/h2-5,8,11H,6-7,9-10H2,1H3,(H,21,22)
• InChIKey: OFQAXCOYRXBEQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methylpyridin-3-yl)oxy]-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-[(2-methylpyridin-3-yl)oxy]-1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-[(2-methylpyridin-3-yl)oxy]-1-(2-thienylcarbonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.693688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.25534073
• LogD (pH = 7.4): -1.604729
• Log P: -0.11241089
• Molar Refractivity: 88.3629 cm^3
• Polarizability: 33.89269 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.81
• LOG S: -3.27
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 4