1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

• ChemBase ID: 692107
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(N2CCC(C(=O)O)(CC2)CCOc2ccccc2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)(CCOc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21N3O3/c21-15-16-5-4-11-22-18(16)23-12-8-20(9-13-23,19(24)25)10-14-26-17-6-2-1-3-7-17/h1-7,11H,8-10,12-14H2,(H,24,25)
• InChIKey: BWYXUKVGKPQLIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid
• Synonyms: 1-(3-cyanopyridin-2-yl)-4-(2-phenoxyethyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5273066
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2237755
• LogD (pH = 7.4): -0.11030543
• Log P: 2.9284253
• Molar Refractivity: 98.0373 cm^3
• Polarizability: 37.197697 Å^3
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.13
• Polar Surface Area: 86.45 Å^2
• Rotatable Bonds: 6