4-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzoic acid

• ChemBase ID: 434997
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(C(=O)Cc2cnccc2)CC(Cc2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1ccc(cc1)C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C20H22N2O3/c23-19(12-16-3-1-9-21-13-16)22-10-2-4-17(14-22)11-15-5-7-18(8-6-15)20(24)25/h1,3,5-9,13,17H,2,4,10-12,14H2,(H,24,25)
• InChIKey: ADLNQQFLDYPBCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 4-({1-[2-(pyridin-3-yl)acetyl]piperidin-3-yl}methyl)benzoic acid
• Synonyms: 4-{[1-(3-pyridinylacetyl)-3-piperidinyl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0043383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0976801
• LogD (pH = 7.4): -0.5428192
• Log P: 1.6249256
• Molar Refractivity: 95.3901 cm^3
• Polarizability: 36.555946 Å^3
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -2.59
• Polar Surface Area: 70.5 Å^2
• Rotatable Bonds: 5