4-(4-chlorophenoxy)-1-(6-cyanopyridin-2-yl)piperidine-4-carboxylic acid

• ChemBase ID: 733988
• Molecular Formular: C18H16ClN3O3
• Molecular Mass: 357.79094
• Monoisotopic Mass: 357.08801907
• SMILES: C1(C(=O)O)(CCN(c2nc(C#N)ccc2)CC1)Oc1ccc(Cl)cc1
• Canonical SMILES: N#Cc1cccc(n1)N1CCC(CC1)(Oc1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C18H16ClN3O3/c19-13-4-6-15(7-5-13)25-18(17(23)24)8-10-22(11-9-18)16-3-1-2-14(12-20)21-16/h1-7H,8-11H2,(H,23,24)
• InChIKey: SKGPRKCJAANPQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenoxy)-1-(6-cyanopyridin-2-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenoxy)-1-(6-cyanopyridin-2-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(4-chlorophenoxy)-1-(6-cyanopyridin-2-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.219552
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2650199
• LogD (pH = 7.4): 0.19697389
• Log P: 3.269412
• Molar Refractivity: 92.9062 cm^3
• Polarizability: 35.424717 Å^3
• Polar Surface Area: 86.45 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: 3.16
• LOG S: -4.38
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 4