4-{1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl}benzoic acid

• ChemBase ID: 689355
• Molecular Formular: C18H18ClNO2
• Molecular Mass: 315.79402
• Monoisotopic Mass: 315.1026065
• SMILES: N1(Cc2c(Cl)cccc2)CC(c2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: Clc1ccccc1CN1CCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C18H18ClNO2/c19-17-4-2-1-3-16(17)12-20-10-9-15(11-20)13-5-7-14(8-6-13)18(21)22/h1-8,15H,9-12H2,(H,21,22)
• InChIKey: NRGSZQGEXKYPCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl}benzoic acid
• IUPAC Traditional name: 4-{1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl}benzoic acid
• Synonyms: 4-[1-(2-chlorobenzyl)-3-pyrrolidinyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9185212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3447815
• LogD (pH = 7.4): 1.3435788
• Log P: 1.3508385
• Molar Refractivity: 88.7693 cm^3
• Polarizability: 34.033165 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.82
• LOG S: -4.76
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4