3-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid

• ChemBase ID: 470309
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: N1(Cc2c(C#N)cccc2)CC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCC(C1)Cc1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H20N2O2/c21-12-18-5-1-2-6-19(18)14-22-9-8-16(13-22)10-15-4-3-7-17(11-15)20(23)24/h1-7,11,16H,8-10,13-14H2,(H,23,24)
• InChIKey: BGLFDFWYVCEQQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• IUPAC Traditional name: 3-({1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl}methyl)benzoic acid
• Synonyms: 3-{[1-(2-cyanobenzyl)pyrrolidin-3-yl]methyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8835938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0466474
• LogD (pH = 7.4): 1.0261521
• Log P: 1.0516908
• Molar Refractivity: 94.2871 cm^3
• Polarizability: 35.844147 Å^3
• Polar Surface Area: 64.33 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: 3.33
• LOG S: -4.64
• Polar Surface Area: 64.33 Å^2
• Rotatable Bonds: 5